[(2R,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-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-4-yl] acetate

Details

• Internal ID: 062bfd9d-ee22-43c0-bdce-dedda0608f04
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: [(2R,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-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-4-yl] acetate
• SMILES (Canonical): CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4OC(=O)C)NC(=O)C=C(C)C)O)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]([C@@H]4OC(=O)C)NC(=O)C=C(C)C)O)C)C)N(C)C
• InChI: InChI=1S/C30H48N2O4/c1-17(2)15-26(35)31-27-25(34)16-30(6)23-13-14-29(5)21(18(3)32(7)8)11-12-22(29)20(23)9-10-24(30)28(27)36-19(4)33/h11,15,18,20,22-25,27-28,34H,9-10,12-14,16H2,1-8H3,(H,31,35)/t18-,20-,22-,23-,24-,25+,27-,28+,29+,30+/m0/s1
• InChI Key: MIWSWGIJPSUPKS-WCHWSOAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈N₂O₄
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.36140802 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 5.00

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	98.68%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.94%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.24%	85.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.81%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.77%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.01%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.24%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.62%	93.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.83%	85.30%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.63%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.19%	91.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.89%	94.33%
CHEMBL4040	P28482	MAP kinase ERK2	83.45%	83.82%
CHEMBL5028	O14672	ADAM10	82.47%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.93%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.92%	95.93%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.67%	95.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.64%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.38%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	80.80%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.08%	82.50%

Plants that contains it

• Sarcococca hookeriana

Cross-Links

• PubChem: 162965242
• LOTUS: LTS0078512
• wikiData: Q104888567