(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-azapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
| Internal ID | 248745aa-441c-459f-a574-cb59efb04a70 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-azapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol |
| SMILES (Canonical) | CC1CCC2(C(C3C(N2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@H]3[C@@H](N2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 |
| InChI | InChI=1S/C27H44N2O/c1-16-7-12-27(28-15-16)17(2)24-23(29-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-30H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChI Key | JXWLYDNHVXFBJA-FIBXIUFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44N2O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.345364031 g/mol |
| Topological Polar Surface Area (TPSA) | 44.30 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-azapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ebedf2c0-8695-11ee-afe1-2fbe580be5e2.jpg "2D Structure of (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-azapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 98.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.47% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.03% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.04% | 95.93% |
| CHEMBL238 | Q01959 | Dopamine transporter | 93.57% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.94% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.14% | 89.05% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 90.34% | 97.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.29% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.14% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.35% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.69% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.22% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.98% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.79% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.76% | 98.35% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.58% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.56% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.22% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.03% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Solanum trilobatum |
| PubChem | 162994840 |
| LOTUS | LTS0051177 |
| wikiData | Q105232666 |