rauwolscine   Click here for help

GtoPdb Ligand ID: 136

Synonyms: α-yohimbine | corynanthidine | isoyohimbine | mesoyohimbine
Compound class: Natural product
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.56
Molecular weight 354.19
XLogP 2.72
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1
Isomeric SMILES COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1
InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Synonyms Click here for help
α-yohimbine | corynanthidine | isoyohimbine | mesoyohimbine
Database Links Click here for help
Specialist databases
GPCRdb Ligand rauwolscine
Other databases
CAS Registry No. 131-03-3 (source: Scifinder)
ChEMBL Ligand CHEMBL10347
GtoPdb PubChem SID 135652710
PubChem CID 643606
Search Google for chemical match using the InChIKey BLGXFZZNTVWLAY-DIRVCLHFSA-N
Search Google for chemicals with the same backbone BLGXFZZNTVWLAY
UniChem Compound Search for chemical match using the InChIKey BLGXFZZNTVWLAY-DIRVCLHFSA-N
UniChem Connectivity Search for chemical match using the InChIKey BLGXFZZNTVWLAY-DIRVCLHFSA-N
Wikipedia Rauwolscine