MRS923   Click here for help

GtoPdb Ligand ID: 401

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 76.36
Molecular weight 372.12
XLogP 4.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(c(c1)OC)c1oc2cc(OC)cc(c2c(=O)c1OC)OC
Isomeric SMILES COc1ccc(c(c1)OC)c1oc2cc(OC)cc(c2c(=O)c1OC)OC
InChI InChI=1S/C20H20O7/c1-22-11-6-7-13(14(8-11)24-3)19-20(26-5)18(21)17-15(25-4)9-12(23-2)10-16(17)27-19/h6-10H,1-5H3
InChI Key KPJGABLCRGWDRB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(2,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one
Database Links Click here for help
BindingDB Ligand 50049399
CAS Registry No. 7555-80-8 (source: Scifinder)
ChEMBL Ligand CHEMBL75169
GtoPdb PubChem SID 135650666
PubChem CID 631105
Search Google for chemical match using the InChIKey KPJGABLCRGWDRB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KPJGABLCRGWDRB
UniChem Compound Search for chemical match using the InChIKey KPJGABLCRGWDRB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KPJGABLCRGWDRB-UHFFFAOYSA-N