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

Details

• Internal ID: 3785681c-dc16-44d6-ad81-576fa313d4ca
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: [(2S,3R,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
• SMILES (Canonical): CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4)NC(=O)C=C(C)C)OC(=O)C)C)C)N(C)C
• SMILES (Isomeric): C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H](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/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34)/t19-,21-,22-,24-,25-,26+,27-,29+,30-/m0/s1
• InChI Key: LMWNQRKFRRFPBR-NASUIECBSA-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	98.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.34%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	92.74%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.05%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	90.32%	97.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.76%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.64%	91.03%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.81%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.29%	93.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.56%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.13%	100.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.79%	94.97%
CHEMBL5028	O14672	ADAM10	84.17%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.05%	94.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.12%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.76%	93.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.38%	92.88%
CHEMBL259	P32245	Melanocortin receptor 4	80.42%	95.38%

Plants that contains it

• Sarcococca hookeriana

Cross-Links

• PubChem: 162880479
• LOTUS: LTS0080551
• wikiData: Q104888626