(1S,2S,4S,5'R,6R,7S,8R,9R,12R,13S,14S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol
| Internal ID | 2b269bd6-e567-4796-8935-42f3bb814583 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9R,12R,13S,14S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(C(C(C6)O)O)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[C@H]6[C@@]5([C@@H]([C@H]([C@@H](C6)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-/m1/s1 |
| InChI Key | SRTGQBIWSBCVSM-XZQLKIIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9R,12R,13S,14S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/54efd190-865a-11ee-b1ea-d519482b1900.jpg "2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9R,12R,13S,14S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol")
| 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 | 95.75% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.06% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.28% | 92.94% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.25% | 95.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.16% | 97.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.95% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.36% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.00% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.73% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.29% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.84% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.55% | 89.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.64% | 95.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.21% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.20% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.93% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.44% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.37% | 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.
| Dioscorea tokoro |
| Riccia fluitans |
| PubChem | 162932219 |
| LOTUS | LTS0241951 |
| wikiData | Q105128833 |