16alpha-Hydroxydehydroepiandrosterone

Details

• Internal ID: 372999fd-fee9-40e5-ae97-4fd7f05175cd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
• IUPAC Name: (3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES (Canonical): CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O
• SMILES (Isomeric): C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O
• InChI: InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1
• InChI Key: QQIVKFZWLZJXJT-DNKQKWOHSA-N
• Popularity: 50 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.70

Synonyms

• 1232-73-1
• 16-Hydroxydehydroepiandrosterone
• 16alpha-Hydroxydehydroisoandrosterone
• WU2DU6GA72
• 3beta,16alpha-Dihydroxyandrost-5-en-17-one
• CHEMBL2057645
• CHEBI:27771
• Androst-5-en-17-one, 3,16-dihydroxy-, (3.beta.,16.alpha.)-
• 3beta,16alpha-dihydroxy-5-androsten-17-one
• (3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• 16a-Hydroxydehydroisoandrosterone
• 16a-Hydroxy-DHEA
• 16alpha-Hydroxy-DHEA
• 3beta,16beta-Dihydroxyandrost-5-en-17-one
• UNII-WU2DU6GA72
• 16-Hydroxydehydroandrosterone
• 16a-Hydroxydehydroandrosterone
• SCHEMBL2504654
• 16.ALPHA.-HYDROXY-DHEA
• 16a-Hydroxydehydroepiandrosterone
• DTXSID90153892
• QQIVKFZWLZJXJT-DNKQKWOHSA-N
• 16??-hydroxy Dehydroepiandrosterone
• BDBM50388516
• LMST02020064
• AKOS040755522
• Androst-5-ene-3b-16a-diol-17-one
• 16 alpha-hydroxy-dehydroepiandrosterone
• 3b,16a-Dihydroxyandrost-5-en-17-one
• 3,16-Dihydroxyandrost-5-en-17-one #
• 3b,16a-dihydroxy-Androst-5-en-17-one
• 3ss,16a-Dihydroxy-androst-5-en-17-on
• 5-Androstene-3beta,16alpha-diol-17-one
• PD150788
• 3beta,16alpha-dihydroxy-androst-5-en-17-one
• 16.ALPHA.-HYDROXYDEHYDROEPIANDROSTERONE
• C05139
• Q4551082
• (3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one
• (3.BETA.,16.ALPHA.)-3,16-DIHYDROXYANDROST-5-EN-17-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.63%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.55%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.36%	91.11%
CHEMBL1871	P10275	Androgen Receptor	86.62%	96.43%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.55%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.12%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.35%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.21%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.07%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102030
• LOTUS: LTS0085467
• wikiData: Q4551082