pseudochelerythrine   Click here for help

GtoPdb Ligand ID: 11563

Synonyms: compound 1 [PMID: 28621943] | sanguinarin | Sanguinarine
PDB Ligand
Compound class: Natural product
Comment: This compound is reported as an inhibitor of RGS17 [1]. It is a naturally occurring, toxic plant-derived alkaloid.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 40.8
Molecular weight 332.09
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
Isomeric SMILES C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
InChI Key INVGWHRKADIJHF-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product
Synonyms Click here for help
compound 1 [PMID: 28621943] | sanguinarin | Sanguinarine
Database Links Click here for help
BindingDB Ligand 25525
CAS Registry No. 2447-54-3 (source: PubChem)
ChEMBL Ligand CHEMBL417799
GtoPdb PubChem SID 441604935
PubChem CID 5154
RCSB PDB Ligand SAU
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UniChem Connectivity Search for chemical match using the InChIKey INVGWHRKADIJHF-UHFFFAOYSA-N