Nordihydroguaiaretic Acid - Moligand™, ≥95% , CAS No.500-38-9

CAS: 500-38-9 Cat. No.: N133726 Molecular Weight: 302.37 Beilstein Registry Number: 6(1)577 EC Number: 207-903-0

GRADE & PURITY Moligand™, ≥95%

Synonyms

NDGA | AC-24202 | HMS503G19 | Z2065671207 | 1, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis- | KBio2_004917 | KBio3_002828 | KBioSS_001626 | 4,4'-(2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol) | NCGC00015741-09 | MLS000069451 | NCGC00015741-04 | nordihydrogu

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Introduction

Nordihydroguaiaretic acid (NDGA) is used as an antioxidant and potent scavenger of reactive oxygen species (ROS)

Application

Nordihydroguaiaretic acid can be used:

In the synthesis of nordihydroguaiaretic acid derivatives with potent HIV inhibition activity；As a starting material in the synthesis of tetra-O-methylnordihydroguaiaretic  acid.

Specifications

Synonyms

NDGA | AC-24202 | HMS503G19 | Z2065671207 | 1, 4, 4'-(2, 3-dimethyl-1, 4-butanediyl)bis- | KBio2_004917 | KBio3_002828 | KBioSS_001626 | 4, 4'-(2, 3-dimethylbutane-1, 4-diyl)bis(benzene-1, 2-diol) | NCGC00015741-09 | MLS000069451 | NCGC00015741-04 | nordihydrogu

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Lipoxygenase inhibitor; polyphenol-bearing o-dihydroxy (catechol) structure.Naturally occurring potent antioxidant. Various pharmacological effects in vitro and in vivo . Anticancer, antimicrobial, anti-inflammatory and immunosuppressive activities.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504750778
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750778
• Canonical Smiles: CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
• IUPAC Name: 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
• InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
• INCHI: 1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
• Isomeric SMILES: CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
• WGK Germany: 3
• RTECS: UX1750000
• Molecular Weight: 302.37
• Beilstein: 6(1)577
• Reaxy-Rn: 9803564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9803564&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Dibenzylbutane lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Dibenzylbutane lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzylbutane lignans
• Alternative Parents: Phenylpropanes Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dibenzylbutane lignan skeleton - Phenylpropane - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SNCA Tchem Alpha-synuclein (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX12 Tchem Arachidonate 12-lipoxygenase, 12S-type (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX5 Tclin Arachidonate 5-lipoxygenase (10 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX15 Tchem Arachidonate 15-lipoxygenase (4 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LTB4R Tchem Leukotriene B4 receptor 1 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP19A1 Tclin Aromatase (1 Activities)

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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LTB4R Tchem Leukotriene B4 receptor 1 (1083 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

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HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1671 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Homo sapiens (32628 Activities)

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A-375 (9258 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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BGC-823 (3035 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aplnr Apelin receptor (201 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

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Plasmodium yoelii yoelii (73 Activities)

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Spinacia oleracea (250 Activities)

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Plasmodium falciparum (966862 Activities)

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Human alphaherpesvirus 2 (4932 Activities)

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Human respirovirus 3 (1674 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Vaccinia virus (4609 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Sindbis virus (1599 Activities)

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Vesicular stomatitis virus (4460 Activities)

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Influenza A virus (11224 Activities)

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Punta Toro virus (1491 Activities)

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Coxsackievirus B4 (2249 Activities)

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Respiratory syncytial virus (3434 Activities)

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L929 (3802 Activities)

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LOX1.1 Seed lipoxygenase-1 (463 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

5-lipoxygenase (33 Activities)

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Hsf1 Heat shock factor protein 1 (5445 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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ddn Putative uncharacterized protein (49 Activities)

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Feline coronavirus (624 Activities)

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Mammalian orthoreovirus 1 (1523 Activities)

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Large T antigen (1457 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)

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mex-5 Zinc finger protein mex-5 (1676 Activities)

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Lipoxygenase (149 Activities)

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GCGR Uncharacterized protein (2 Activities)

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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

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rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)

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LOX1.4 Seed linoleate 9S-lipoxygenase (11 Activities)

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SARS-CoV-2 (38078 Activities)

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Vero C1008 (1716 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in 100% ethanol, methanol, acetone, dimethylsulfoxide, dimethylformamide, ethanol (5% w/v), glycol, PEG, and slightly soluble in hot water. Insoluble in water.
• Sensitivity: Air sensitive
• Melt Point(°C): 184-188℃
• Molecular Weight: 302.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 302.152 Da
• Monoisotopic Mass: 302.152 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 303.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Bin Wang, Xin-Li Xu, Man-Yu Zhang, Xin-Miao Bu, Hong-Lei Wang, Xue-Zhong Shi, Xia Xu, Di Chen.  (2023)  A fully green sample preparation method for synthetic antioxidants determination in edible oils based on natural feather fiber-supported liquid extraction.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:37094539] [10.1016/j.chroma.2023.464004]

2. Jinhua Zhu, Danyang Zhou, Dandan Wu, Wei Liu, Xiuhua Liu.  (2022)  TiO2 nanotube immobilised 5-lipoxygenase-mediated screening and isolation of anti-inflammatory active compounds from the leaves of lonicera japonica thunb.  JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY,      [PMID:36120953] [10.1080/14756366.2022.2121392]

3. Yuling Li, Xiaotong Wu, Zixuan Wu, Mingmin Zhong, Xiaoping Su, Youai Ye, Yan Liu, Lei Tan, Yong Liang.  (2022)  Colorimetric sensor array based on CoOOH nanoflakes for rapid discrimination of antioxidants in food.  Analytical Methods,  14  (28): (2754-2760).  [PMID:35781305] [10.1039/D2AY00692H]

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5. Xue Cheng, Guan Si-Cong, Chen Jian-Qing, Wen Chen-Jin, Cai Jian-Fa, Chen Xu.  (2020)  Genome wide identification and functional characterization of strawberry pectin methylesterases related to fruit softening.  BMC PLANT BIOLOGY,  20  (1): (1-17).  [PMID:31914938] [10.1186/s12870-019-2225-9]

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