Erythrodiol - ≥98% , CAS No.545-48-2

CAS: 545-48-2 Cat. No.: E334798 Molecular Weight: 442.72 EC Number: 208-890-4

GRADE & PURITY ≥98%

Synonyms

oleanolic alcohol | (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol | Erythrodiol | 3beta-Erythrodiol | CHEBI:67939 | (+)-ERYTHRODIOL | Olean-12-ene-3β,28-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Erythrodiol is an olive oil component. Erythrodiol promotes Cholesterol efflux (ChE) by selectively inhibiting the degradation of ABCA1 protein. Erythrodiol is a good candidate to be further explored for therapeutic or preventive application in the context of atherosclerosis

Specifications

Synonyms

oleanolic alcohol | (3S, 4aR, 6aR, 6bS, 8aS, 12aS, 14aR, 14bR)-8a-(hydroxymethyl)-4, 4, 6a, 6b, 11, 11, 14b-heptamethyl-1, 2, 3, 4a, 5, 6, 7, 8, 9, 10, 12, 12a, 14, 14a-tetradecahydropicen-3-ol | Erythrodiol | 3beta-Erythrodiol | CHEBI:67939 | (+)-ERYTHRODIOL | Olean-12-ene-3β, 28-

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
• IUPAC Name: (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• InChIKey: PSZDOEIIIJFCFE-OSQDELBUSA-N
• INCHI: 1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
• Molecular Weight: 442.72
• Reaxy-Rn: 2226641
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2226641&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: secondary alcohol - primary alcohol - diol - pentacyclic triterpenoid

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)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

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

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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Huh-7 (12904 Activities)

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OVCAR-3 (48710 Activities)

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PANC-1 (6144 Activities)

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Raji (5516 Activities)

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HEK293 (82097 Activities)

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A2780 (11979 Activities)

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KB (17409 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-MB-231 (73002 Activities)

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RELA Tchem Nuclear factor NF-kappa-B p65 subunit (627 Activities)

Discover Target: RELA

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AKR1B10 Tchem Aldo-keto reductase family 1 member B10 (300 Activities)

Discover Target: AKR1B10

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L02 (4864 Activities)

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Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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Artemia salina (1320 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Entamoeba histolytica (2676 Activities)

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Giardia intestinalis (1290 Activities)

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Spodoptera littoralis (798 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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B16 (5829 Activities)

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J774 (3120 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive；Moisture sensitive；Air sensitive
• Melt Point(°C): 230-231° C
• Molecular Weight: 442.700 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 442.381 Da
• Monoisotopic Mass: 442.381 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 810.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

References

1. Miaomiao Song, Weihua Ma.  (2024)  Excellent performance of Ag6Si2O7 oxidase mimic endowed by self-released ions for rapid colorimetric determination with reduced operational interference.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.111319]