Summary

IMPPAT Phytochemical identifier: IMPHY013189

Phytochemical name: Pumilaisoflavone D

Synonymous chemical names:
pumila isoflavone d

External chemical identifiers:
CID:14282794, ZINC:ZINC000014683368

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C22H20O7/c1-22(2)6-5-12-14(29-22)9-15-18(19(12)23)20(24)13(10-28-15)11-7-16(26-3)21(25)17(8-11)27-4/h5-10,23,25H,1-4H3

InChIKey:
GLSGFPDIXHVCDU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))ccoccc6=O))cO)ccc6)OCC=C6))C)C

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.997

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Chemical structure download