Summary

IMPPAT Phytochemical identifier: IMPHY013392

Phytochemical name: 5,7,2',4',5'-Pentamethoxyisoflavone

Synonymous chemical names:
robustigenin-5-o-methyl ether (5,7,2',4',5'-pentamethoxyisoflavone)

External chemical identifiers:
CID:44257326, ZINC:ZINC000014645903

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Chemical structure information

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

InChI:
InChI=1S/C20H20O7/c1-22-11-6-17(26-5)19-18(7-11)27-10-13(20(19)21)12-8-15(24-3)16(25-4)9-14(12)23-2/h6-10H,1-5H3

InChIKey:
HFVMJNIERAKWKQ-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O))cccOC))ccc6OC))))OC

Functional groups:
c=O, 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: 0.769

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Chemical structure download