Summary

IMPPAT Phytochemical identifier: IMPHY013164

Phytochemical name: Pumilaisoflavone B

Synonymous chemical names:
pumilaisoflavone b

External chemical identifiers:
CID:14035925, ChEBI:169813

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Chemical structure information

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

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

InChIKey:
XUNJCHOQUWRGCB-UHFFFAOYSA-N

DeepSMILES:
C=CCOccOC))cccc6OC))))ccoccc6=O))cO)ccc6)OCC5)C=C)C)))))))))))))))))C)C

Functional groups:
C=C(C)C, C=CC, c=O, cO, cOC, coc

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21

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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: 1.766

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Chemical structure download