dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate
| Internal ID | 3f294f88-179a-4334-be6d-783b02a71363 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate |
| SMILES (Canonical) | CC(C)C1=CC2C(O2)(CC(C=C(CCC=C(C(C1)OC(=O)C)C(=O)OC)C(=O)OC)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)/C/1=C/[C@H]2[C@@](O2)(C[C@H](/C=C(/CC/C=C(/[C@@H](C1)OC(=O)C)\C(=O)OC)\C(=O)OC)OC(=O)C)C |
| InChI | InChI=1S/C26H36O9/c1-15(2)19-12-22(34-17(4)28)21(25(30)32-7)10-8-9-18(24(29)31-6)11-20(33-16(3)27)14-26(5)23(13-19)35-26/h10-11,13,15,20,22-23H,8-9,12,14H2,1-7H3/b18-11-,19-13+,21-10-/t20-,22+,23-,26-/m0/s1 |
| InChI Key | OKPPSLJDJGOWAJ-MVZXQZHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f6d7fbc0-8583-11ee-a764-e9b4d8cabe48.jpg "2D Structure of dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate")
| 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 | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.50% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.07% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.51% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.04% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.50% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.45% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.50% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.19% | 91.24% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.16% | 99.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.09% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.58% | 91.07% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.54% | 91.65% |
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 | 163067989 |
| LOTUS | LTS0190479 |
| wikiData | Q105193676 |