ME-344 - Moligand™ , CAS No.1374524-68-1

CAS: 1374524-68-1 Cat. No.: M611772 PubChem CID: 68026984

GRADE & PURITY Moligand™

Synonyms

ME-344|1374524-68-1|843G0TDV51|4,4'-(7-Hydroxy-8-methylchroman-3,4-diyl)diphenol|2H-1-Benzopyran-7-ol, 3,4-dihydro-3,4-bis(4-hydroxyphenyl)-8-methyl-, (3R,4S)-|4,4'-((3R,4S)-7-Hydroxy-8-methylchroman-3,4-diyl)diphenol|UNII-843G0TDV51|GTPL7961|ME 344 [WHO-

Storage

Room temperature

Specifications

Synonyms

ME-344 | 1374524-68-1 | 843G0TDV51 | 4, 4'-(7-Hydroxy-8-methylchroman-3, 4-diyl)diphenol | 2H-1-Benzopyran-7-ol, 3, 4-dihydro-3, 4-bis(4-hydroxyphenyl)-8-methyl-, (3R, 4S)- | 4, 4'-((3R, 4S)-7-Hydroxy-8-methylchroman-3, 4-diyl)diphenol | UNII-843G0TDV51 | GTPL7961 | ME 344 [WHO-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: Oc1ccc(cc1)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O
• IUPAC Name: (3R,4S)-3,4-bis(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
• InChIKey: QVCAATSEPLQVBX-FPOVZHCZSA-N
• INCHI: 1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1
• Isomeric SMILES: CC1=C(C=CC2=C1OC[C@H]([C@H]2C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
• PubChem CID: 68026984

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanols
• Alternative Parents: Hydroxyisoflavonoids Neoflavans Stilbenes 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavanol - Neoflavonoid skeleton - Neoflavan - Stilbene - Chromane - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
• External Descriptors: Not available

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