Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008238

Phytochemical name: Pseudobaptigenin

Synonymous chemical names:
ψ-baptigenin, psi-baptigenin, pseudobaptigenin, Pseudobaptigenin

External chemical identifiers:
CID:CID_5281805, ChEMBL:CHEMBL486176, ChEBI:CHEBI:8602, ZINC:ZINC000018847051, FDASRS:78RRL4HLL9, SureChEMBL:SCHEMBL73016

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Chemical structure information

SMILES:
Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2

InChIKey:
KNJNBKINYHZUGC-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccccc6)OCO5

Functional groups:
cO, coc, c=O, c1cOCO1

Link to spectral information:
MSBNK-BS-BS003050, MSBNK-BS-BS003051, MSBNK-BS-BS003049

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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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: 0.82

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Chemical structure download