[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylpropanoate
| Internal ID | 32602fe7-371b-4b77-b44c-7233d2122d12 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)COC(=O)C)C)O)(C)O |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1C[C@@]([C@@]2(CC[C@@](O2)(/C=C/3\C1=C(C(=O)O3)COC(=O)C)C)O)(C)O |
| InChI | InChI=1S/C21H28O9/c1-11(2)17(23)28-15-9-20(5,25)21(26)7-6-19(4,30-21)8-14-16(15)13(18(24)29-14)10-27-12(3)22/h8,11,15,25-26H,6-7,9-10H2,1-5H3/b14-8+/t15-,19+,20+,21-/m0/s1 |
| InChI Key | QCEANJHMJFDZFV-CYDVCVIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O9 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2d49e940-8596-11ee-b776-a5c87982cf21.jpg "2D Structure of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylpropanoate")
| 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 | 97.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.66% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.97% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.29% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.53% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.14% | 91.19% |
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.
| Vernonanthura squamulosa |
| PubChem | 15381649 |
| LOTUS | LTS0075105 |
| wikiData | Q105218178 |