MRS1086   Click here for help

GtoPdb Ligand ID: 398

Synonyms: MRS-1086
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 76.36
Molecular weight 442.2
XLogP 6.31
No. Lipinski's rules broken 2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCOc1ccc(c(c1)OCC)c1oc2cc(OCC)cc(c2c(=O)c1OCC)OCC
Isomeric SMILES CCOc1ccc(c(c1)OCC)c1oc2cc(OCC)cc(c2c(=O)c1OCC)OCC
InChI InChI=1S/C25H30O7/c1-6-27-16-11-12-18(19(13-16)29-8-3)24-25(31-10-5)23(26)22-20(30-9-4)14-17(28-7-2)15-21(22)32-24/h11-15H,6-10H2,1-5H3
InChI Key JVGSHXMDRPGOQM-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one
Synonyms Click here for help
MRS-1086
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS1086
Other databases
BindingDB Ligand 50051357
CAS Registry No. 176220-93-2 (source: Scifinder)
ChEMBL Ligand CHEMBL74505
GtoPdb PubChem SID 135650640
PubChem CID 10813088
Search Google for chemical match using the InChIKey JVGSHXMDRPGOQM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JVGSHXMDRPGOQM
UniChem Compound Search for chemical match using the InChIKey JVGSHXMDRPGOQM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JVGSHXMDRPGOQM-UHFFFAOYSA-N