Dichloromethoxyaceticacidmethylester
| Internal ID | eab1d70d-08db-44f2-9c88-71db554e023a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | dimethyl (1R,4aR,7R)-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4,7-dicarboxylate |
| SMILES (Canonical) | COC(=O)C1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)[C@@H]1CC(=O)[C@@H]2C1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C18H24O12/c1-26-15(24)6-3-8(20)10-7(16(25)27-2)5-28-17(11(6)10)30-18-14(23)13(22)12(21)9(4-19)29-18/h5-6,9-14,17-19,21-23H,3-4H2,1-2H3/t6-,9-,10-,11?,12-,13+,14-,17-,18+/m1/s1 |
| InChI Key | USONHTFDCJKLKO-QLPJYZEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O12 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -2.40 |
| 71035-06-8 |
| AKOS032948649 |
| DICHLOROMETHOXYACETICACIDMETHYLESTER |
| 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 | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.81% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.80% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.29% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.98% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.61% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.53% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.78% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.21% | 96.90% |
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.
| Griselinia littoralis |
| PubChem | 129317027 |
| LOTUS | LTS0073709 |
| wikiData | Q105278392 |