(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-22-methoxy-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: 1c1fd7b7-f36e-483c-8e24-75bb451f011f
• 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-methoxy-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): CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1)OC
• SMILES (Isomeric): C[C@@H]1C[C@]2([C@@H]([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)NC1)OC
• InChI: InChI=1S/C28H47NO3/c1-16-14-28(31-5)25(29-15-16)17(2)24-23(32-28)13-22-20-7-6-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,24)4/h16-25,29-30H,6-15H2,1-5H3/t16-,17+,18+,19+,20-,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1
• InChI Key: KYDJODRINGWTJW-BMKNBWHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₇NO₃
• Molecular Weight: 445.70 g/mol
• Exact Mass: 445.35559436 g/mol
• Topological Polar Surface Area (TPSA): 50.70 Ų
• XlogP: 5.80

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	97.04%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.76%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.35%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.17%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.79%	96.95%
CHEMBL1871	P10275	Androgen Receptor	91.53%	96.43%
CHEMBL204	P00734	Thrombin	91.19%	96.01%
CHEMBL233	P35372	Mu opioid receptor	90.75%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.66%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.03%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.63%	92.88%
CHEMBL3045	P05771	Protein kinase C beta	89.20%	97.63%
CHEMBL237	P41145	Kappa opioid receptor	89.12%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	88.86%	97.79%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	88.29%	98.99%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.52%	96.61%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.98%	97.31%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.64%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	82.12%	98.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.03%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	81.13%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.29%	82.69%

Plants that contains it

• Solanum thomasiifolium

Cross-Links

• PubChem: 21575035
• LOTUS: LTS0232422
• wikiData: Q105147668