(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
| Internal ID | e1400d8e-0c1a-484f-88f6-56454a3c4926 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives |
| IUPAC Name | (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([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)N)C)C)C)NC1 |
| InChI | InChI=1S/C27H46N2O/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,29H,5-15,28H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 |
| InChI Key | HOEJSFZVOUECLS-BPTSLXNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46N2O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.361014095 g/mol |
| Topological Polar Surface Area (TPSA) | 47.30 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine](https://plantaedb.com/storage/docs/compounds/2023/11/fbf093f0-84c5-11ee-9df3-3f18770ea3f8.jpg "2D Structure of (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 98.91% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.49% | 97.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 97.69% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.00% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.93% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.76% | 95.58% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.40% | 95.88% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 91.42% | 95.42% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.25% | 93.18% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.11% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.22% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.12% | 91.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.28% | 97.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.45% | 99.35% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.37% | 88.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.28% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.15% | 98.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.98% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.59% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.26% | 82.69% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 83.88% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.55% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.08% | 96.43% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.01% | 96.61% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.69% | 95.48% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.46% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.73% | 92.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.28% | 92.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.18% | 95.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.93% | 92.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.91% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.74% | 93.04% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.49% | 96.67% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.36% | 95.51% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.09% | 97.64% |
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 arboreum |
| PubChem | 102247146 |
| LOTUS | LTS0136270 |
| wikiData | Q105031222 |