Summary

IMPPAT Phytochemical identifier: IMPHY014360

Phytochemical name: 5,7,4'-Trihydroxy-3'-methoxy-5'-prenylisoflavone

Synonymous chemical names:
2'-deoxypiscerythrone

External chemical identifiers:
CID:20832633, ZINC:ZINC000014762995

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Chemical structure information

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

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

InChIKey:
SWPGCQOSUJNESS-UHFFFAOYSA-N

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

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: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.833

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Chemical structure download