[(3S,5R,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-17-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Details

• Internal ID: 548d28c7-2240-4927-a7c7-d12e4f53b545
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
• IUPAC Name: [(3S,5R,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-17-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1CC(C(NC1)C(C)C2C(CC3C2(CCC4C3CCC5C4(CCC(C5=O)O)C)C)OC(=O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@H]3[C@@]2(CC[C@@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5=O)O)C)C)OC(=O)C)O
• InChI: InChI=1S/C29H47NO5/c1-15-12-23(33)26(30-14-15)16(2)25-24(35-17(3)31)13-21-18-6-7-20-27(34)22(32)9-11-28(20,4)19(18)8-10-29(21,25)5/h15-16,18-26,30,32-33H,6-14H2,1-5H3/t15-,16+,18-,19-,20+,21-,22+,23+,24-,25+,26-,28-,29+/m1/s1
• InChI Key: KOJVZJIMHQWOHG-NNSXGDDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₇NO₅
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.34542360 g/mol
• Topological Polar Surface Area (TPSA): 95.90 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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.68%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.76%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.80%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.54%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.89%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.87%	95.58%
CHEMBL340	P08684	Cytochrome P450 3A4	89.26%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.14%	85.14%
CHEMBL237	P41145	Kappa opioid receptor	88.08%	98.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.84%	96.77%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.08%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.81%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.79%	93.03%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.89%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.57%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.53%	91.07%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.27%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.23%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.09%	97.79%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.96%	97.28%
CHEMBL299	P17252	Protein kinase C alpha	80.53%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.08%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.00%	95.89%

Plants that contains it

• Solanum barbulatum

Cross-Links

• PubChem: 162962949
• LOTUS: LTS0124044
• wikiData: Q105143846