Nevadensin - Moligand™,≥99% , CAS No.10176-66-6

CAS: 10176-66-6 Cat. No.: N647433 Molecular Weight: 344.32

GRADE & PURITY Moligand™, ≥99%

Synonyms

4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)- | HY-N1377 | Lysionatin | DTXSID40144174 | PS-3199 | 5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one | 5,7-hydroxy-4',6,8-trimethoxyflavone | CCG-267965 | 5,7-di

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC 50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive

Form:Solid

IC50& Target:IC50: 2.64 μM (hCE1), 132.8 μM (hCE2)

Specifications

Synonyms

4H-1-Benzopyran-4-one, 5, 7-dihydroxy-6, 8-dimethoxy-2-(4-methoxyphenyl)- | HY-N1377 | Lysionatin | DTXSID40144174 | PS-3199 | 5, 7-Dihydroxy-6, 8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one | 5, 7-hydroxy-4', 6, 8-trimethoxyflavone | CCG-267965 | 5, 7-di

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC 50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
• IUPAC Name: 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
• InChIKey: KRFBMPVGAYGGJE-UHFFFAOYSA-N
• INCHI: 1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
• Molecular Weight: 344.32
• Reaxy-Rn: 1355696
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1355696&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-O-methylated flavonoids
• Alternative Parents: 4'-O-methylated flavonoids 6-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 8-methoxyflavonoid-skeleton - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - 7-hydroxyflavonoid - Chromone - Benzopyran - 1-benzopyran - Phenol ether - Anisole - Methoxybenzene - Phenoxy compound - Pyranone - Alkyl aryl ether - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
• External Descriptors: Flavones and Flavonols

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)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

NQO1 Tchem Quinone reductase 1 (1746 Activities)

Discover Target: NQO1

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

Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)

Explore this target

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

Associated Targets(non-human)

Artemia (698 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 14.71 mg/mL (42.72 mM; Need ultrasonic)
• Molecular Weight: 344.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 344.09 Da
• Monoisotopic Mass: 344.09 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 512.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1