Summary

IMPPAT Phytochemical identifier: IMPHY006140

Phytochemical name: 4H-1-Benzopyran-4-one, 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-

Synonymous chemical names:
junipegenin a

External chemical identifiers:
CID:5488618

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Chemical structure information

SMILES:
COc1c(O)cc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C16H12O7/c1-22-16-11(19)2-7(3-12(16)20)9-6-23-13-5-8(17)4-10(18)14(13)15(9)21/h2-6,17-20H,1H3

InChIKey:
NZVLHOXXOSELRF-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O)))ccoccc6=O))cO)ccc6)O

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: 1.525

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Chemical structure download