papaverine   Click here for help

GtoPdb Ligand ID: 13147

Synonyms: Pavacap® | Pavadyl®
Approved drug PDB Ligand
papaverine is an approved drug
Compound class: Natural product
Comment: Papaverine is an alkaloid compound produced in plants. Although it is detected in opium poppy species, it is not structurally or pharmacologically similar to the opium alkaloids.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 49.28
Molecular weight 339.39
XLogP 1.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1=CC=C(CC2=C3C=C(C(=CC3=CC=N2)OC)OC)C=C1OC
Isomeric SMILES COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChI Key XQYZDYMELSJDRZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product
Approved drug? Yes
IUPAC Name Click here for help
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Synonyms Click here for help
Pavacap® | Pavadyl®
Database Links Click here for help
ChEBI CHEBI:28241
ChEMBL Ligand CHEMBL19224
GtoPdb PubChem SID 491299929
PubChem CID 4680
RCSB PDB Ligand EV1
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