Chemical Component Summary

Name5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
Identifiers(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
FormulaC19 H32 O2
Molecular Weight292.456
TypeNON-POLYMER
Isomeric SMILESC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O
InChIInChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyCBMYJHIOYJEBSB-YSZCXEEOSA-N

Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count8
Bond Count56
Aromatic Bond Count0

Drug Info: DrugBank

DrugBank IDDB03882 
Name5-Alpha-Androstane-3-Beta,17beta-Diol
Groups experimental
Synonyms5-Alpha-Androstane-3-Beta,17beta-Diol
CAS number571-20-0

Drug Targets

NameTarget SequencePharmacological ActionActions
Estrogen receptor betaMDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...unknownagonist
Sex hormone-binding globulinMESRGPLATSRLLLLLLLLLLRHTRQGWALRPVLPTQSAHDPPAVHLSNG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 242332
ChEMBL CHEMBL316048
ChEBI CHEBI:18329
CCDC/CSD DHANDR