AOM

5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL

Created:	2002-04-24
Last modified:	2011-06-04

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3 entries where AOM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	8
Bond Count	56
Aromatic Bond Count	0

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Chemical Component Summary
Name	5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₁₉ H₃₂ O₂
Molecular Weight	292.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
SMILES	CACTVS	3.341	C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
Canonical SMILES	CACTVS	3.341	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	CBMYJHIOYJEBSB-YSZCXEEOSA-N

Drug Info: DrugBank

DrugBank ID	DB03882
Name	5-Alpha-Androstane-3-Beta,17beta-Diol
Groups	experimental
Synonyms	5-Alpha-Androstane-3-Beta,17beta-Diol
CAS number	571-20-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen receptor beta	MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...	unknown	agonist
Sex hormone-binding globulin	MESRGPLATSRLLLLLLLLLLRHTRQGWALRPVLPTQSAHDPPAVHLSNG...	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