(E)-N-[(2R,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide

Details

• Internal ID: 42824b0d-d964-444b-ae19-f0d79ad62b0a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: (E)-N-[(2R,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
• SMILES (Canonical): CC=C(C)C(=O)NC1CC2CCC3C4CCC(C4(CCC3C2(CC1O)C)C)C(C)N(C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)N[C@@H]1C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]1O)C)C)[C@H](C)N(C)C
• InChI: InChI=1S/C28H48N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,18-25,31H,9-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20-,21+,22-,23-,24+,25+,27+,28-/m0/s1
• InChI Key: XTJPZURRXMUWLD-DVDWSHOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.37157878 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.10

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:

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	98.48%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.78%	96.38%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.90%	95.69%
CHEMBL204	P00734	Thrombin	93.90%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.77%	91.19%
CHEMBL1871	P10275	Androgen Receptor	91.40%	96.43%
CHEMBL237	P41145	Kappa opioid receptor	89.75%	98.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.95%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.40%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.89%	95.93%
CHEMBL299	P17252	Protein kinase C alpha	87.09%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.05%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.92%	91.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.10%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.99%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.69%	95.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.52%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	84.42%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.41%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.33%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.07%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.40%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.27%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.26%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.06%	93.03%
CHEMBL2514	O95665	Neurotensin receptor 2	82.48%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.00%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.63%	98.05%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.59%	91.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.47%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.11%	85.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.01%	92.88%
CHEMBL2581	P07339	Cathepsin D	80.36%	98.95%

Plants that contains it

• Dorstenia elliptica
• Erythrina abyssinica
• Glycyrrhiza glabra
• Glycyrrhiza inflata
• Lespedeza cyrtobotrya
• Sarcococca ruscifolia

Cross-Links

• PubChem: 163039527
• LOTUS: LTS0106634
• wikiData: Q105265552