Summary

IMPPAT Phytochemical identifier: IMPHY005788

Phytochemical name: alpha-Viniferin

Synonymous chemical names:
alpha-viniferin

External chemical identifiers:
CID:196402, ChEMBL:CHEMBL443463, ChEBI:66359, ZINC:ZINC000003935371, FDASRS:53XER6FHLX, SureChEMBL:SCHEMBL2721238

---

Chemical structure information

SMILES:
Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O

InChI:
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1

InChIKey:
KUTVNHOAKHJJFL-ZSIJVUTGSA-N

DeepSMILES:
Occcccc6)O[C@H][C@@H]5cccO)ccc6[C@@H]cc[C@H]%16[C@H]Oc5ccc9)O)))))cccccc6))O)))))))))[C@@H]O5)cccccc6))O))))))))))))))cccccc6))O

Functional groups:
cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3cccc4c3C2c2cccc3c2C(c2cccc5c2C4C(c2ccccc2)O5)C(c2ccccc2)O3)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC4C3C2C2CCCC3OC(C5CCCCC5)C(C5CCCC6OC(C7CCCCC7)C4C65)C32)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCC4C3C2C2CCCC3CC(C5CCCCC5)C(C5CCCC6CC(C7CCCCC7)C4C65)C32)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 0.729

---

Chemical structure download