Summary

IMPPAT Phytochemical identifier: IMPHY009205

Phytochemical name: 5-Hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

Synonymous chemical names:
robustigenin, robustigenin (5-hydroxy-7,2`,4',5'-tetramethoxyisoflavone)

External chemical identifiers:
CID:7330527, ZINC:ZINC000004716517

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)OC

InChI:
InChI=1S/C19H18O7/c1-22-10-5-13(20)18-17(6-10)26-9-12(19(18)21)11-7-15(24-3)16(25-4)8-14(11)23-2/h5-9,20H,1-4H3

InChIKey:
KCWRISNCTMEKEV-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccOC))ccc6OC))))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: 0.99

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Chemical structure download