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

Details

• Internal ID: c825fc4f-c0d7-4cf6-8236-a99be1aea1f9
• 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,17S,20S,22R,24S)-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol
• SMILES (Canonical): CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1)O
• 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)O
• InChI: InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
• InChI Key: ZHFCFFSSVSIEIR-JCEQVCBNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₅NO₃
• Molecular Weight: 431.70 g/mol
• Exact Mass: 431.33994430 g/mol
• Topological Polar Surface Area (TPSA): 61.70 Ų
• XlogP: 5.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.60%	97.25%
CHEMBL204	P00734	Thrombin	95.14%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.43%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.23%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.30%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.04%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.28%	96.61%
CHEMBL1871	P10275	Androgen Receptor	90.08%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.63%	92.86%
CHEMBL3045	P05771	Protein kinase C beta	87.64%	97.63%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.88%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.79%	92.88%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.54%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	86.09%	98.10%
CHEMBL242	Q92731	Estrogen receptor beta	86.06%	98.35%
CHEMBL299	P17252	Protein kinase C alpha	85.79%	98.03%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.42%	97.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.27%	98.99%
CHEMBL238	Q01959	Dopamine transporter	85.15%	95.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.01%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.30%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.97%	97.31%
CHEMBL2996	Q05655	Protein kinase C delta	83.85%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.72%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	83.11%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.33%	95.50%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	82.24%	98.33%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.99%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%

Plants that contains it

• Solanum lycopersicum

Cross-Links

• PubChem: 162922102
• LOTUS: LTS0066867
• wikiData: Q105375684