[3,4,5-Trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
| Internal ID | d8676863-2572-4384-9c77-12cba27f9c17 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O |
| InChI | InChI=1S/C26H32O11/c1-12-8-16(27)20-17(28)9-15(10-18(20)35-12)36-25-23(31)22(30)21(29)19(37-25)11-34-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,19,21-23,25,28-31,33H,5-7,11H2,1-3H3 |
| InChI Key | OUBDJJFZUQGQLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O11 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4723ce40-85ce-11ee-a10d-7b6834da8452.jpg "2D Structure of [3,4,5-Trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 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 | 99.25% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.66% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.80% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.22% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.85% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.77% | 92.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.40% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.47% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.38% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.77% | 99.15% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.19% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.48% | 95.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.45% | 97.36% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.87% | 85.31% |
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 cypellocarpa |
| PubChem | 85130055 |
| LOTUS | LTS0275292 |
| wikiData | Q105199978 |