Disilybin
Basic information
- CAS
56316-49-5- Standard SMILES
COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O.COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O- InChIKey
GEVRRJXIMHSJOD-BQRLKCCHSA-N- Molecular formula
- C50H44O20
- Average molar mass
- 964.9 g/mol
- Monoisotopic mass
- 964.24259379
Names & identifiers
- Preferred name
- Disilybin
- IUPAC
- (2R,3R)-3,5,7-trihydroxy-2-[(2R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Names & synonyms
DisilybinSilybin dimer56316-49-54H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2- (hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-, dimer
Database identifiers
- CAS
56316-49-5- PubChem CID
- 187900
Properties
Computed structural properties
- Topological polar surface area
- 310 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 8
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 750
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Compound notes
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