Summary

IMPPAT Phytochemical identifier: IMPHY016583

Phytochemical name: Croweacin

Synonymous chemical names:
croweacin

External chemical identifiers:
CID:5316141, FDASRS:WS97V62VOQ, SureChEMBL:SCHEMBL2416220

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Chemical structure information

SMILES:
C=CCc1ccc2c(c1OC)OCO2

InChI:
InChI=1S/C11H12O3/c1-3-4-8-5-6-9-11(10(8)12-2)14-7-13-9/h3,5-6H,1,4,7H2,2H3

InChIKey:
VGXJTTXSNPYTSK-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6OC)))OCO5

Functional groups:
C=CC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.969

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Chemical structure download