Summary

IMPPAT Phytochemical identifier: IMPHY006115

Phytochemical name: Villosol

Synonymous chemical names:
villosol

External chemical identifiers:
CID:5490819

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Chemical structure information

SMILES:
COc1cc2OCc3c(-c2cc1OC)c(=O)c1c(o3)c2C[C@@H](Oc2cc1O)C(=C)C

InChI:
InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3/t14-/m1/s1

InChIKey:
STFNGWNFASVBRR-CQSZACIVSA-N

DeepSMILES:
COcccOCcc-c6cc%10OC)))))c=O)cco6)cC[C@@H]Oc5cc9O)))))C=C)C

Functional groups:
C=C(C)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2

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: 1.983

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Chemical structure download