[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | f78804a8-e48b-47ff-be98-34c38c8ba251 |
| 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] 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O12/c1-14-15-5-6-19-29(2)8-4-9-30(3,28(39)43-27-24(38)22(36)21(35)17(12-32)41-27)18(29)7-10-31(19,11-15)25(14)42-26-23(37)20(34)16(33)13-40-26/h15-27,32-38H,1,4-13H2,2-3H3 |
| InChI Key | KXWBAYNSAUYVAQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O12 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/223a9370-8347-11ee-b679-85d1c4126b40.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-15-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.33% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.15% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.72% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.24% | 98.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.19% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.14% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.88% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.44% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.44% | 96.38% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.23% | 99.43% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.15% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.62% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.04% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.41% | 95.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.70% | 94.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.05% | 96.33% |
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.
| Tephroseris rufa |
| PubChem | 162922920 |
| LOTUS | LTS0137453 |
| wikiData | Q105147557 |