Summary

IMPPAT Phytochemical identifier: IMPHY008461

Phytochemical name: Junipegenin C

Synonymous chemical names:
junipegenin c

External chemical identifiers:
CID:44133604, ZINC:ZINC000014437438

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC

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

InChIKey:
GNGPPTXVHWEWBQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))ccoccc6=O))cO)ccc6)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: 1.179

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Chemical structure download