Summary

IMPPAT Phytochemical identifier: IMPHY000163

Phytochemical name: Anemonin

Synonymous chemical names:
anemonin

External chemical identifiers:
CID:10496, ChEMBL:CHEMBL1972777, SureChEMBL:SCHEMBL165744, MolPort-023-220-731

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Chemical structure information

SMILES:
O=C1C=CC2(O1)CCC12C=CC(=O)O1

InChI:
InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2

InChIKey:
JLUQTCXCAFSSLD-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCO5)CCC4C=CC=O)O5

Functional groups:
O=C1C=CCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(CCC23C=CC(=O)O3)O1

Scaffold Graph/Node level:
OC1CCC2(CCC23CCC(O)O3)O1

Scaffold Graph level:
CC1CCC2(CCC23CCC(C)C3)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.969

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Chemical structure download