Summary

IMPPAT Phytochemical identifier: IMPHY013163

Phytochemical name: Pumilaisoflavone A

Synonymous chemical names:
pumilaisoflavone a

External chemical identifiers:
CID:14035924, ZINC:ZINC000014683370

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Chemical structure information

SMILES:
C=CC(Oc1c(OC)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)(C)C

InChI:
InChI=1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3

InChIKey:
KUMFNGIFCQBBKW-UHFFFAOYSA-N

DeepSMILES:
C=CCOccOC))cccc6OC))))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))C)C

Functional groups:
C=CC, 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: 1.993

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Chemical structure download