[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

Details

• Internal ID: 7e565e66-ad87-43d8-a0ff-46f47efebc15
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
• SMILES (Canonical): CC(C1CC=C2C1(CCC3C2CCC4C3(CC(C(C4)NC(=O)C=C(C)C)OC(=O)C)C)C)N(C)C
• SMILES (Isomeric): CC(C1CC=C2C1(CCC3C2CCC4C3(CC(C(C4)NC(=O)C=C(C)C)OC(=O)C)C)C)N(C)C
• InChI: InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34)
• InChI Key: VQXASIFGWOCOPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈N₂O₃
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.36649340 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 6.20

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:

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	99.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	92.43%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.68%	91.03%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.39%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.01%	91.65%
CHEMBL204	P00734	Thrombin	87.33%	96.01%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.07%	85.30%
CHEMBL4208	P20618	Proteasome component C5	86.72%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.79%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.54%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.21%	97.14%
CHEMBL5028	O14672	ADAM10	83.57%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.48%	93.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.34%	80.96%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.13%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.29%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.97%	94.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.95%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.77%	96.77%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.75%	100.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.20%	88.81%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.18%	95.71%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.07%	94.97%

Plants that contains it

• Sarcococca hookeriana

Cross-Links

• PubChem: 72958920
• LOTUS: LTS0165769
• wikiData: Q104888612