ajmalicine   Click here for help

GtoPdb Ligand ID: 8746

Synonyms: delta-yohimbine | raubasine | rauvasan | rauwolfia alkaloid
Approved drug PDB Ligand
ajmalicine is an approved drug
Comment: An extract of the Rauwolfia serpentina plant (Indian snakeroot). Structurally related to yohimbine.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.56
Molecular weight 352.18
XLogP 2.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C
Isomeric SMILES COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C
InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChI Key GRTOGORTSDXSFK-XJTZBENFSA-N
Classification Click here for help
Compound class Natural product or derivative
Approved drug? Yes
Synonyms Click here for help
delta-yohimbine | raubasine | rauvasan | rauwolfia alkaloid
Database Links Click here for help
CAS Registry No. 483-04-5
ChEMBL Ligand CHEMBL123325
GtoPdb PubChem SID 252827404
PubChem CID 441975
RCSB PDB Ligand AJN
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SynPHARM 82697 (in complex with CYP2D6)