(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol
| Internal ID | 41acfb9f-d6d7-4e5d-b4b0-f3ce908a0b04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 |
| InChI Key | XWCNCRAHMRTGCU-ALZPPUPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/aa4dece0-8589-11ee-83b6-a7798ecdb3d9.jpg "2D Structure of (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol")
| 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 | 96.81% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.86% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.72% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.97% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.45% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.79% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.75% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.18% | 93.04% |
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 bahamense |
| PubChem | 12302911 |
| LOTUS | LTS0030532 |
| wikiData | Q105343301 |