[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-acetyloxy-11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | c235c0de-90bf-4e9c-8d7e-736fb66c81fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-acetyloxy-11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CC(C3C1(C2)CCC4C3(CCCC4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)O |
| SMILES (Isomeric) | CC(=O)OC1C(=C)C2CC(C3C1(C2)CCC4C3(CCCC4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)O |
| InChI | InChI=1S/C28H42O10/c1-13-15-10-16(31)22-26(3)7-5-8-27(4,18(26)6-9-28(22,11-15)23(13)36-14(2)30)25(35)38-24-21(34)20(33)19(32)17(12-29)37-24/h15-24,29,31-34H,1,5-12H2,2-4H3 |
| InChI Key | OQYSULZKSHJPKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O10 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-acetyloxy-11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a06c1670-84a8-11ee-ac37-db89769bb677.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-acetyloxy-11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.16% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.92% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.69% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.48% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.36% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.44% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.98% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.00% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.23% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.21% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.25% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.13% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.84% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.51% | 83.82% |
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.
| Adenostemma lavenia |
| PubChem | 14610556 |
| LOTUS | LTS0221233 |
| wikiData | Q105197316 |