Summary

IMPPAT Phytochemical identifier: IMPHY005690

Phytochemical name: Vitedoin A

Synonymous chemical names:
vitedoin a

External chemical identifiers:
CID:21574226, ChEMBL:CHEMBL487007, ZINC:ZINC000014883365

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Chemical structure information

SMILES:
O=CC1=Cc2ccc(c(c2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)OC)O

InChI:
InChI=1S/C20H20O6/c1-25-17-8-12(3-5-15(17)23)18-14(10-22)13(9-21)7-11-4-6-16(24)20(26-2)19(11)18/h3-9,14,18,22-24H,10H2,1-2H3/t14-,18+/m0/s1

InChIKey:
ZLCZJORNMCGOTR-KBXCAEBGSA-N

DeepSMILES:
O=CC=Ccccccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O)))))))OC)))O

Functional groups:
CO, cC=C(C)C=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2C(c2ccccc2)C1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.815

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Chemical structure download