MRS1041   

GtoPdb Ligand ID: 392

Synonyms: 3,5,7-triethoxyflavone | MRS-1041
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 57.9
Molecular weight 354.15
XLogP 5.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc(OCC)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
Isomeric SMILES CCOc1cc(OCC)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
InChI InChI=1S/C21H22O5/c1-4-23-15-12-16(24-5-2)18-17(13-15)26-20(14-10-8-7-9-11-14)21(19(18)22)25-6-3/h7-13H,4-6H2,1-3H3
InChI Key YMQQPRDUZIXHBJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,5,7-triethoxy-2-phenylchromen-4-one
Synonyms
3,5,7-triethoxyflavone | MRS-1041
Database Links
BindingDB Ligand 50051347
ChEMBL Ligand CHEMBL72862
GtoPdb PubChem SID 135650633
PubChem CID 10247549
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