Summary

IMPPAT Phytochemical identifier: IMPHY001204

Phytochemical name: Purpurenone

Synonymous chemical names:
purpurenone

External chemical identifiers:
CID:101995825, ZINC:ZINC000155699902

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Chemical structure information

SMILES:
COc1c(ccc2c1C=CC(O2)(C)C)C(=O)CC(=O)c1ccccc1

InChI:
InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

InChIKey:
QFTWSMLVOZYJPP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=CCO6)C)C))))))))C=O)CC=O)cccccc6

Functional groups:
cC(C)=O, cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC(=O)c1ccc2c(c1)C=CCO2)c1ccccc1

Scaffold Graph/Node level:
OC(CC(O)C1CCC2OCCCC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC(C)C1CCC2CCCCC2C1)C1CCCCC1

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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: 1.31

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Chemical structure download