Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002545

Phytochemical name: Prunetin

Synonymous chemical names:
padmakastein, Padmakastein, prunasetin, Prunetin, biochanin, padmakastein (hydroprunetin), prunetin (5,4'-dihydroxy-7- methoxyisoflavone), prunetin

External chemical identifiers:
CID:CID_5281804, ChEMBL:CHEMBL491174, ChEBI:CHEBI:8600, ZINC:ZINC000018847044, FDASRS:1TG4H5H11J, SureChEMBL:SCHEMBL73420, MolPort-003-939-175

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O

InChI:
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChIKey:
KQMVAGISDHMXJJ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccccc6))O

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

Link to spectral information:
MSBNK-BS-BS003056, MSBNK-BS-BS003055, MSBNK-BS-BS003054, MSBNK-BS-BS003053, MSBNK-BS-BS003052

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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: 1.141

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Chemical structure download