(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
| Internal ID | 59859aaf-706c-4b35-8653-a05c88d402ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)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(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 |
| InChI | InChI=1S/C27H42O3/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/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,23-,24-,25+,26+,27+/m1/s1 |
| InChI Key | WQLVFSAGQJTQCK-FYGAHSMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/082e6dd0-8540-11ee-8f45-e186ad50b042.jpg "2D Structure of (1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
562.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.87% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.64% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.83% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.54% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.68% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.49% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.94% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.42% | 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.
| Allium rotundum |
| Balanites aegyptiaca |
| Balanites wilsoniana |
| Smilax excelsa |
| PubChem | 162923165 |
| LOTUS | LTS0224752 |
| wikiData | Q105310803 |