Summary

IMPPAT Phytochemical identifier: IMPHY004720

Phytochemical name: Villol

Synonymous chemical names:
villol

External chemical identifiers:
CID:44257414, MolPort-005-944-647

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Chemical structure information

SMILES:
COc1cc2OC(O)C3C(c2cc1OC)(O)C(=O)c1c(O3)c2CC(Oc2cc1O)C(=C)C

InChI:
InChI=1S/C23H22O9/c1-9(2)13-5-10-14(30-13)7-12(24)18-19(10)32-21-22(26)31-15-8-17(29-4)16(28-3)6-11(15)23(21,27)20(18)25/h6-8,13,21-22,24,26-27H,1,5H2,2-4H3

InChIKey:
CDZUQIFWCXAIFB-UHFFFAOYSA-N

DeepSMILES:
COcccOCO)CCc6cc%10OC)))))O)C=O)ccO6)cCCOc5cc9O)))))C=C)C

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

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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: 2.18

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Chemical structure download