Summary

IMPPAT Phytochemical identifier: IMPHY003031

Phytochemical name: Purpuritenin B

Synonymous chemical names:
purpuritenin b

External chemical identifiers:
CID:42607514, ZINC:ZINC000014683799

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Chemical structure information

SMILES:
COc1c(ccc2c1cco2)C(=O)/C(=C/c1ccccc1)/C

InChI:
InChI=1S/C19H16O3/c1-13(12-14-6-4-3-5-7-14)18(20)16-8-9-17-15(10-11-22-17)19(16)21-2/h3-12H,1-2H3/b13-12+

InChIKey:
NEHCUOFNXQUQDO-OUKQBFOZSA-N

DeepSMILES:
COcccccc6cco5)))))))C=O)/C=C/cccccc6)))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2occc2c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.379

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Chemical structure download