Summary

IMPPAT Phytochemical identifier: IMPHY004738

Phytochemical name: Villosone

Synonymous chemical names:
villosone

External chemical identifiers:
CID:44257404

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1CC(Oc1cc2O)C(=C)C

InChI:
InChI=1S/C23H18O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,24H,1,6H2,2-4H3

InChIKey:
NNRGXPSSXAAPIW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))oc=O)cc6c=O)cco6)cCCOc5cc9O)))))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=c1oc2ccccc2c2c(=O)c3ccc4c(c3oc12)CCO4

Scaffold Graph/Node level:
OC1OC2CCCCC2C2C(O)C3CCC4OCCC4C3OC12

Scaffold Graph level:
CC1CC2CCCCC2C2C(C)C3CCC4CCCC4C3CC12

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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: Xanthones

NP Classifier Class: Methyl xanthones

NP-Likeness score: 1.768

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Chemical structure download