(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid

Details

• Internal ID: 58495590-ee77-4200-9938-5923d73a6740
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
• SMILES (Canonical): CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)NC(CC6=CN=CN6C)C(=O)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)N[C@@H](CC6=CN=CN6C)C(=O)O)O
• InChI: InChI=1S/C41H57N3O10/c1-25(45)53-33-21-41(51)31-13-12-27-19-29(15-17-39(27,2)30(31)16-18-40(41,3)37(33)26-11-14-35(47)52-23-26)54-36(48)10-8-6-5-7-9-34(46)43-32(38(49)50)20-28-22-42-24-44(28)4/h11,14,22-24,27,29-33,37,51H,5-10,12-13,15-21H2,1-4H3,(H,43,46)(H,49,50)/t27-,29+,30+,31-,32+,33+,37+,39+,40-,41+/m1/s1
• InChI Key: SBOODVGRLVAEOR-POSHBYOGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₇N₃O₁₀
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.40439502 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 4.60

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	99.36%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.63%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.40%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.35%	96.38%
CHEMBL5255	O00206	Toll-like receptor 4	90.64%	92.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.45%	88.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.34%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.59%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.31%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.25%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	88.83%	92.97%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.71%	96.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.42%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.69%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.32%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.16%	94.62%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.98%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.90%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	83.15%	94.45%
CHEMBL5028	O14672	ADAM10	82.65%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.40%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	80.11%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163060494
• LOTUS: LTS0209282
• wikiData: Q105249584