esculetin   Click here for help

GtoPdb Ligand ID: 5180

Synonyms: 6,7-dihydroxycoumarin | aesculetin | cichorigenin
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 70.67
Molecular weight 178.03
XLogP 2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=c1ccc2c(o1)cc(c(c2)O)O
Isomeric SMILES O=c1ccc2c(o1)cc(c(c2)O)O
InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
6,7-dihydroxy-2H-chromen-2-one
Synonyms Click here for help
6,7-dihydroxycoumarin | aesculetin | cichorigenin
Database Links Click here for help
CAS Registry No. 305-01-1
ChEBI CHEBI:490095
ChEMBL Ligand CHEMBL244743
GtoPdb PubChem SID 178101870
PubChem CID 5281416
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Wikipedia Esculetin