(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
| Internal ID | 54c1e728-1c71-4ad2-86ba-e1607b145f9d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives |
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)N(C1)O |
| 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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)O |
| InChI | InChI=1S/C27H43NO3/c1-16-7-12-27(28(30)15-16)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,29-30H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChI Key | CVTQWLHLIBABKY-VKROHFNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H43NO3 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.32429423 g/mol |
| Topological Polar Surface Area (TPSA) | 52.90 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4c4b1fc0-85d8-11ee-a96c-e55a771aeb31.jpg "2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[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 | 97.65% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.09% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.53% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.83% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.01% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.17% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.33% | 86.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.16% | 95.88% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.57% | 98.46% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.50% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.24% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.67% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.37% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.15% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.48% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.31% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.84% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
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 robustum |
| PubChem | 163005828 |
| LOTUS | LTS0066651 |
| wikiData | Q104970992 |