methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate
| Internal ID | 379787b0-b641-4dae-b0cc-c346cd5239c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate |
| SMILES (Canonical) | CC(C)C(C(C(=O)OC)OC(=O)C)C1(CCC2(CCC(C3=COC(=C32)C1=O)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]([C@@H](C(=O)OC)OC(=O)C)[C@@]1(CC[C@]2(CC[C@H](C3=COC(=C32)C1=O)OC(=O)C)C)C |
| InChI | InChI=1S/C25H34O8/c1-13(2)18(21(23(29)30-7)33-15(4)27)25(6)11-10-24(5)9-8-17(32-14(3)26)16-12-31-20(19(16)24)22(25)28/h12-13,17-18,21H,8-11H2,1-7H3/t17-,18-,21+,24-,25+/m1/s1 |
| InChI Key | DUVKCZPWAMKRGI-RGEYCFOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5f629660-86da-11ee-ac3d-01585d96dfac.jpg "2D Structure of methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.06% | 92.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.91% | 92.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.87% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.25% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.58% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.61% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.40% | 92.88% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.06% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.28% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.69% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.21% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.62% | 93.03% |
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 | 162993830 |
| LOTUS | LTS0163240 |
| wikiData | Q104989477 |