MRS928   

GtoPdb Ligand ID: 402

Synonyms: galangin trimethyl ether
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 57.9
Molecular weight 312.1
XLogP 4.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1
Isomeric SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1
InChI InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3
InChI Key CBTHKWVPSIGKMI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,5,7-trimethoxy-2-phenylchromen-4-one
Synonyms
galangin trimethyl ether
Database Links
BindingDB Ligand 50049384
CAS Registry No. 26964-29-4 (source: Scifinder)
ChEMBL Ligand CHEMBL75772
GtoPdb PubChem SID 135650667
PubChem CID 117900
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