[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
| Internal ID | 7842e609-978e-4647-8472-502899c17f34 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)O)C(=O)OC1C(C(C(C(O1)COC(=O)C2=CCC(CC2)C(C)(C)O)O)O)O |
| SMILES (Isomeric) | C/C(=C\CC[C@@](C)(C=C)O)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC[C@@H](CC2)C(C)(C)O)O)O)O |
| InChI | InChI=1S/C26H40O10/c1-6-26(5,33)13-7-8-15(2)22(30)36-24-21(29)20(28)19(27)18(35-24)14-34-23(31)16-9-11-17(12-10-16)25(3,4)32/h6,8-9,17-21,24,27-29,32-33H,1,7,10-14H2,2-5H3/b15-8+/t17-,18+,19+,20-,21+,24-,26+/m0/s1 |
| InChI Key | KVTIZLAHBNDPGT-JLWHXUEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O10 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/da222930-85c4-11ee-b8ed-ab3b159e0a7b.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-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 | 98.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.69% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.15% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.72% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.99% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.92% | 93.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.35% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.15% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.23% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.80% | 97.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.81% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 81.40% | 97.50% |
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.
| Eucalyptus froggattii |
| PubChem | 162872447 |
| LOTUS | LTS0127473 |
| wikiData | Q105211261 |