Summary

IMPPAT Phytochemical identifier: IMPHY007020

Phytochemical name: Jacaranone

Synonymous chemical names:
jacaranone

External chemical identifiers:
CID:73307, ChEMBL:CHEMBL469293, ZINC:ZINC000001556409, SureChEMBL:SCHEMBL19624651

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Chemical structure information

SMILES:
COC(=O)CC1(O)C=CC(=O)C=C1

InChI:
InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3

InChIKey:
WJZSKNRPRWCLLK-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCO)C=CC=O)C=C6

Functional groups:
CO, COC(C)=O, O=C1C=CCC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.947

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Chemical structure download