apigenin   Click here for help

GtoPdb Ligand ID: 4136

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 90.9
Molecular weight 270.05
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O
Isomeric SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
InChI Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Database Links Click here for help
BitterDB Ligand 859
CAS Registry No. 520-36-5 (source: Scifinder)
ChEBI CHEBI:18388
ChEMBL Ligand CHEMBL28
DrugBank Ligand DB07352
GtoPdb PubChem SID 178100958
PubChem CID 5280443
RCSB PDB Ligand AGI
Search Google for chemical match using the InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KZNIFHPLKGYRTM
UniChem Compound Search for chemical match using the InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-N
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Tocris
Apigenin
Cat. No. 1227