Vitisin A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL507409 | |
| PubChem: | 16131430 | |
| IUPAC: | (1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol | |
| Standard InChI: | InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1 | |
| Standard InChI Key: | XAXVWWYPKOGXSY-DBHYGPPCSA-N | |
| SMILES: | Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O | |
Molecular propeties
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| AlogP: | 10.72 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 11 | |
| Molecular Weight: | 906.27 | |
| Topological polar surface area: | 221 | |
| Number of aromatic rings: | 8 | |
| Fsp3: | 0.107 | |
| Number of carbons: | 56 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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