Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016428

Phytochemical name: Purpuritenin A

Synonymous chemical names:
Purpuritenin A, purpuritenin a

External chemical identifiers:
CID:CID_11022691, ZINC:ZINC000014683797

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Chemical structure information

SMILES:
COc1c(ccc2c1cco2)C(=O)/C=C/c1ccc(cc1)C

InChI:
InChI=1S/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+

InChIKey:
JAZVSCKRKREELH-VQHVLOKHSA-N

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

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

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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: 0.449

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Chemical structure download