Summary

IMPPAT Phytochemical identifier: IMPHY001585

Phytochemical name: Isocaviunin

Synonymous chemical names:
isocaviunin

External chemical identifiers:
CID:15559891, ZINC:ZINC000014437424

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)cc(c2OC)O)OC

InChI:
InChI=1S/C19H18O8/c1-23-13-7-15(25-3)14(24-2)5-9(13)10-8-27-19-16(17(10)22)11(20)6-12(21)18(19)26-4/h5-8,20-21H,1-4H3

InChIKey:
FOPJFQPWIUNSAB-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6ccoccc6=O))cO)ccc6OC)))O)))))))))))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.332

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Chemical structure download