Summary

IMPPAT Phytochemical identifier: IMPHY014298

Phytochemical name: 5,7,4'-Trihydroxy-3',5'-dimethoxy-6,2'-diprenylisoflavone

Synonymous chemical names:
pumila isoflavone c

External chemical identifiers:
CID:14282793, ZINC:ZINC000059728859

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Chemical structure information

SMILES:
COc1cc(c(c(c1O)OC)CC=C(C)C)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C

InChI:
InChI=1S/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3

InChIKey:
ZFUYAROWFZXDIQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC)))CC=CC)C)))))ccoccc6=O))cO)ccc6)O))CC=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: 1.676

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Chemical structure download