2-(3,11-Dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 57be308d-a630-4489-acd8-fb613cba9950 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CC(CC(C)(C=C)O)OC1C(C(C(C(O1)CO)O)O)O)CC=CC(C)(C)O |
| SMILES (Isomeric) | CC(=CC(CC(C)(C=C)O)OC1C(C(C(C(O1)CO)O)O)O)CC=CC(C)(C)O |
| InChI | InChI=1S/C21H36O8/c1-6-21(5,27)11-14(10-13(2)8-7-9-20(3,4)26)28-19-18(25)17(24)16(23)15(12-22)29-19/h6-7,9-10,14-19,22-27H,1,8,11-12H2,2-5H3 |
| InChI Key | HARVFBHVMLFMBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O8 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.16% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.87% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.72% | 90.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.76% | 96.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.52% | 97.36% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.32% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.10% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.00% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.90% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.64% | 92.68% |
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.
| Amaranthus retroflexus |
| PubChem | 73004740 |
| LOTUS | LTS0079160 |
| wikiData | Q105025014 |