Summary

IMPPAT Phytochemical identifier: IMPHY008046

Phytochemical name: 5,7-Dihydroxy-6-methoxy-4'-prenyloxyisoflavone

Synonymous chemical names:
isoaurmillone

External chemical identifiers:
CID:44257351, ZINC:ZINC000014814019

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OCC=C(C)C

InChI:
InChI=1S/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-17-10-16(22)21(25-3)20(24)18(17)19(15)23/h4-8,10-11,22,24H,9H2,1-3H3

InChIKey:
LWYWLXANIDATEW-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6))cccccc6))OCC=CC)C

Functional groups:
CC=C(C)C, 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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.415

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Chemical structure download