[4,5-Dihydroxy-2-(9-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxyoxan-3-yl] acetate
| Internal ID | 1081f221-50f4-4016-a89a-1b0f19a0ba0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4,5-dihydroxy-2-(9-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxyoxan-3-yl] acetate |
| SMILES (Canonical) | CC(=CC(CC(=CCCC(C)(C=C)OC1C(C(C(CO1)O)O)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(=CC(CC(=CCCC(C)(C=C)OC1C(C(C(CO1)O)O)OC(=O)C)C)O)C |
| InChI | InChI=1S/C22H36O7/c1-7-22(6,10-8-9-15(4)12-17(24)11-14(2)3)29-21-20(28-16(5)23)19(26)18(25)13-27-21/h7,9,11,17-21,24-26H,1,8,10,12-13H2,2-6H3 |
| InChI Key | GPEXAKXGMGNQAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O7 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-2-(9-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/45-dihydroxy-2-9-hydroxy-3711-trimethyldodeca-1610-trien-3-yloxyoxan-3-yl-acetate.jpg "2D Structure of [4,5-Dihydroxy-2-(9-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxyoxan-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.17% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.36% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.78% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.71% | 97.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.32% | 82.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.86% | 85.31% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.56% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.25% | 94.73% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.75% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.91% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.20% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.44% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.12% | 97.14% |
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.
| Polyachyrus fuscus |
| Ziziphus jujuba |
| PubChem | 162940973 |
| LOTUS | LTS0114901 |
| wikiData | Q105324990 |