Phyto4Health

(+)-Vitisin C

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL442911
PubChem: 16145527
IUPAC: 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Standard InChI: InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1
Standard InChI Key: WZKKRZSJTLGPHH-WHSOPTDBSA-N
SMILES: Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O

Molecular propeties

AlogP: 11
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 9
Rotatable bonds: 8
Number of rings: 11
Molecular Weight: 906.27
Topological polar surface area: 210
Number of aromatic rings: 8
Fsp3: 0.107
Number of carbons: 56

Plant sources

Part of plant Plant name Ref.
PlantVitis vinifera

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.