MRS1093   

GtoPdb Ligand ID: 399

Synonyms: 3,7-Diethoxy-5-hydroxyflavone | MRS-1093
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 68.9
Molecular weight 326.12
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc(O)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
Isomeric SMILES CCOc1cc(O)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
InChI InChI=1S/C19H18O5/c1-3-22-13-10-14(20)16-15(11-13)24-18(12-8-6-5-7-9-12)19(17(16)21)23-4-2/h5-11,20H,3-4H2,1-2H3
InChI Key ZPEWNDIPSPULBP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,7-diethoxy-5-hydroxy-2-phenylchromen-4-one
Synonyms
3,7-Diethoxy-5-hydroxyflavone | MRS-1093
Database Links
BindingDB Ligand 50051336
CAS Registry No. 176220-90-9 (source: Scifinder)
ChEMBL Ligand CHEMBL449090
GtoPdb PubChem SID 135650642
PubChem CID 10568125
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