[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 0a56f39d-c14e-42ae-86c8-9d7c852627cc |
| 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] 13-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-36-31(55)28(52)25(49)19(12-44)59-36)33(27(51)21(14-46)61-38)62-35-30(54)24(48)18(47)15-58-35/h18-38,44-56H,1,4-16H2,2-3H3 |
| InChI Key | QRGRAFPOLJOGRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H68O22 |
| Molecular Weight | 937.00 g/mol |
| Exact Mass | 936.42022379 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | -2.70 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2a96fb00-87a6-11ee-a29c-adda999b0aed.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-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 | 98.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.32% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.82% | 91.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.23% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.68% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.05% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.53% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.32% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.72% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.23% | 94.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.86% | 80.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.35% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.54% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.46% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.06% | 82.50% |
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.
| Stevia rebaudiana |
| PubChem | 155886381 |
| LOTUS | LTS0100337 |
| wikiData | Q105226287 |