1-((3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

Details

• Internal ID: 2d5ec360-b652-405e-923f-ac874b6ee34a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: 1-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
• SMILES (Isomeric): CC(=O)[C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
• InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-/m0/s1
• InChI Key: ORNBQBCIOKFOEO-YQUGOWONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3305	P04278	Testis-specific androgen-binding protein	70.79 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.65%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.58%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.41%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.30%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.21%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.87%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL5028	O14672	ADAM10	81.07%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.67%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.26%	90.71%

Plants that contains it

• Zanthoxylum integrifoliolum

Cross-Links

• PubChem: 12358731
• LOTUS: LTS0155393
• wikiData: Q105198057