Summary

IMPPAT Phytochemical identifier: IMPHY001421

Phytochemical name: 5-Hydroxy-6,7,3',4'-tetramethoxyisoflavone

Synonymous chemical names:
belamcandin

External chemical identifiers:
CID:15290942

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Chemical structure information

SMILES:
COc1ccc(cc1OC)c1coc2c(c1=O)c(O)c(c(c2)OC)OC

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

InChIKey:
CCZHKEJGAJVDRC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))ccoccc6=O))cO)ccc6)OC)))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: 0.998

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Chemical structure download