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

Details

• Internal ID: 3c0211a6-b438-4a6f-b05a-433087d1f94f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: (E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide
• InChI: InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1
• InChI Key: BWTGOLYEGGOWMU-KFDGPNQLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂N₂O
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.407964286 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 7.50

Synonyms

• BDBM50135148
• 1N-[14-(1-dimethylaminoethyl)-2,15-dimethyl-(1S,7S,10R,11S)-tetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl]-1N,3,4-trimethyl-(E)-2-pentenamide
• 3,4-Dimethyl-pent-2-enoic acid [(S)-17-(1-dimethylamino-ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methyl-amide

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
CHEMBL220	P22303	Acetylcholinesterase	6165.95 nM	IC50	PMID: 18783207
CHEMBL1914	P06276	Butyrylcholinesterase	3650 nM	IC50	PMID: 10479316

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.88%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.33%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.42%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	88.92%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.03%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.91%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.02%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.99%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.01%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.65%	90.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.40%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.25%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.78%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.36%	91.03%

Plants that contains it

• Sarcococca saligna

Cross-Links

• PubChem: 10961666
• NPASS: NPC157479
• ChEMBL: CHEMBL424100
• LOTUS: LTS0210971
• wikiData: Q104667139