Summary

IMPPAT Phytochemical identifier: IMPHY002813

Phytochemical name: Villosinol

Synonymous chemical names:
villarinol, villosinol

External chemical identifiers:
CID:14704458, MolPort-019-937-107

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Chemical structure information

SMILES:
COc1cc2OCC3C(c2cc1OC)(O)C(=O)c1c(O3)c2CC(Oc2cc1O)C(=C)C

InChI:
InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3

InChIKey:
JCJPVNDLAAXNEX-UHFFFAOYSA-N

DeepSMILES:
COcccOCCCc6cc%10OC)))))O)C=O)ccO6)cCCOc5cc9O)))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.356

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Chemical structure download