methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(2E,4R,5E)-4-ethyl-2-methylocta-2,5-dienyl]dioxan-3-yl]acetate
| Internal ID | 9d84b1d4-e944-4524-913e-0767e431f51f |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(2E,4R,5E)-4-ethyl-2-methylocta-2,5-dienyl]dioxan-3-yl]acetate |
| SMILES (Canonical) | CCC=CC(CC)C=C(C)CC1(CC(C(OO1)CC(=O)OC)CC)CC |
| SMILES (Isomeric) | CC/C=C/[C@@H](CC)/C=C(\C)/C[C@]1(C[C@H]([C@H](OO1)CC(=O)OC)CC)CC |
| InChI | InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-13,18-20H,7-10,14-16H2,1-6H3/b12-11+,17-13+/t18-,19-,20-,22+/m1/s1 |
| InChI Key | SRXLLJDSYPTQNE-ZEHOMJIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38O4 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(2E,4R,5E)-4-ethyl-2-methylocta-2,5-dienyl]dioxan-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-3r4r6r-46-diethyl-6-2e4r5e-4-ethyl-2-methylocta-25-dienyldioxan-3-ylacetate.jpg "2D Structure of methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(2E,4R,5E)-4-ethyl-2-methylocta-2,5-dienyl]dioxan-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 | 97.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.30% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.56% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.48% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.18% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.66% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.90% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.62% | 96.38% |
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.
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| There are no matching plants. |
| PubChem | 162911193 |
| LOTUS | LTS0096447 |
| wikiData | Q105259496 |