(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-22-ethoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-ol

Details

• Internal ID: 3859beed-5ebb-4425-96c8-a39f5a44c0e2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanocapsine-type alkaloids
• IUPAC Name: (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-22-ethoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-ol
• SMILES (Canonical): CCOC12CC(CNC1C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)C
• SMILES (Isomeric): CCO[C@]12C[C@H](CN[C@@H]1[C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)C
• InChI: InChI=1S/C29H49NO3/c1-6-32-29-15-17(2)16-30-26(29)18(3)25-24(33-29)14-23-21-8-7-19-13-20(31)9-11-27(19,4)22(21)10-12-28(23,25)5/h17-26,30-31H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27+,28+,29+/m1/s1
• InChI Key: NVXKWXXBWXGHPN-ANOPZQDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₉NO₃
• Molecular Weight: 459.70 g/mol
• Exact Mass: 459.37124443 g/mol
• Topological Polar Surface Area (TPSA): 50.70 Ų
• XlogP: 6.10

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	98.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.27%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.85%	90.17%
CHEMBL233	P35372	Mu opioid receptor	93.80%	97.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.75%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.89%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.99%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.97%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.91%	97.79%
CHEMBL236	P41143	Delta opioid receptor	87.61%	99.35%
CHEMBL1871	P10275	Androgen Receptor	87.32%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	86.86%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.76%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.81%	92.88%
CHEMBL204	P00734	Thrombin	83.80%	96.01%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.56%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	83.39%	98.03%
CHEMBL3045	P05771	Protein kinase C beta	82.85%	97.63%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.82%	98.99%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.76%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.49%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.85%	97.28%

Plants that contains it

• Solanum thomasiifolium

Cross-Links

• PubChem: 21575039
• LOTUS: LTS0196303
• wikiData: Q105186468