MRS1086   Click here for help

GtoPdb Ligand ID: 398

Synonyms: MRS-1086
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 11
Topological polar surface area 76.36
Molecular weight 442.2
XLogP 6.31
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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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
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
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