Afzelechin-(4alpha->8)-afzelchin

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Basic information

CAS: 101339-37-1
Standard SMILES: Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@@H](O)C4)[C@@H]2O)cc1
InChIKey: JESPWQGCCOLVKQ-AVFWISQGSA-N
Molecular formula: C30H26O10
Average molar mass: 546.5 g/mol
Monoisotopic mass: 546.15259702

Overview

Afzelechin-(4alpha->8)-afzelechin is a biflavonoid consisting of two molecules of afzelechin joined by a (4alpha8) linkage. It has a role as a plant metabolite. It is a proanthocyanidin and a biflavonoid. It is functionally related to an afzelechin.

Names & identifiers

Preferred name: Afzelechin-(4alpha->8)-afzelchin
IUPAC: (2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Names & synonyms

Afzelechin-(4alpha->8)-afzelechin101339-37-1CHEBI:2508(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolDTXSID80331900(2R,3S)-2-(4-hydroxyphenyl)-8-((2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triolRefChem:936036DTXCID90282994Afzelechin-(4alpha->8)-afzelchin(2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexolAFZELECHIN-(4A->8)-AFZELECHINQ27105694

Database identifiers

CAS: 101339-37-1
PubChem CID: 442671
DTXSID: DTXSID80331900
ChEBI: CHEBI:2508
Nikkaji: J2.620.219A

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 180 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 10
Rotatable bonds: 3
Heavy atoms: 40
Formal charge: 0
Complexity: 844

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Compound notes

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