[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 91e4bc05-9d6d-4abd-899c-7a9e2ff10390 |
| 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] 3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1C(CC34C2C(CC(C3)C(=C)C4=O)O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC12CCCC(C1C(CC34C2C(CC(C3)C(=C)C4=O)O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C26H38O10/c1-11-12-7-13(28)20-24(2)5-4-6-25(3,19(24)14(29)9-26(20,8-12)21(11)33)23(34)36-22-18(32)17(31)16(30)15(10-27)35-22/h12-20,22,27-32H,1,4-10H2,2-3H3 |
| InChI Key | OIMCIPSRGXJJFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O10 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a64fa540-8748-11ee-bfac-d52e6ab0691b.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[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 | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.06% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.52% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.29% | 91.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.87% | 95.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.99% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.59% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.55% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.27% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.37% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.98% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.55% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.49% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.93% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.42% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
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.
| Pteris semipinnata |
| PubChem | 155887037 |
| LOTUS | LTS0203666 |
| wikiData | Q105192601 |