(1S,2S,4S,6R,8S,9S,12R,13R)-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 | b8993b00-e9b9-4b03-ac9b-1bf665ecf9f7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives |
| IUPAC Name | (1S,2S,4S,6R,8S,9S,12R,13R)-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)NC1 |
| SMILES (Isomeric) | CC1CC[C@@]2(C([C@@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O)C)C)C)NC1 |
| InChI | InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17?,19?,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 |
| InChI Key | KWVISVAMQJWJSZ-FFRUGWTFSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C27H43NO2 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,8S,9S,12R,13R)-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/f85e07a0-8647-11ee-b4e8-9939f58a070a.jpg "2D Structure of (1S,2S,4S,6R,8S,9S,12R,13R)-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 | 97.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.56% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.76% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.66% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.39% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.76% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.60% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.33% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.11% | 92.94% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.73% | 97.63% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.36% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.29% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.93% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.47% | 95.00% |
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.
| PubChem | 137704740 |
| LOTUS | LTS0047258 |
| wikiData | Q104252966 |