androstenol   

GtoPdb Ligand ID: 2761

Synonyms: androst-16-en-3-ol
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 20.23
Molecular weight 274.23
XLogP 6.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC1CCC2(C(C1)CCC1C2CCC2(C1CC=C2)C)C
Isomeric SMILES O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C)C
InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChI Key KRVXMNNRSSQZJP-PHFHYRSDSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms
androst-16-en-3-ol
Database Links
BindingDB Ligand 50134722
CAS Registry No. 1153-51-1 (source: Scifinder)
ChEBI CHEBI:40933
ChEMBL Ligand CHEMBL142348
GtoPdb PubChem SID 135651439
NURSA Ligand 10.1621/3Q7ZB3ITAR
PubChem CID 101989
RCSB PDB Ligand ATE
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SynPHARM 6443 (in complex with Constitutive androstane receptor)
Wikipedia Androstenol