[12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate
| Internal ID | ec36a07f-7814-4d27-a9a0-bec21aef7832 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [12-(2-hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)OC3(CCC(C2C3)C(C)(C)O)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)OC3(CCC(C2C3)C(C)(C)O)C)CC=C(C)C |
| InChI | InChI=1S/C25H34O6/c1-13(2)8-9-15-19(26)18-16-12-25(7,11-10-17(16)24(5,6)29)31-22(18)20(27)21(15)30-23(28)14(3)4/h8,14,16-17,29H,9-12H2,1-7H3 |
| InChI Key | JTTNQUCEWDQPMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/499a01f0-86e4-11ee-b7c3-79b558d0a5d9.jpg "2D Structure of [12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-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 | 98.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.05% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.82% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.11% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.39% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.36% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.30% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.56% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.71% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.13% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.54% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.83% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.47% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.08% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.08% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.96% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.26% | 96.90% |
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.
| Hypericum erectum |
| PubChem | 636512 |
| LOTUS | LTS0137685 |
| wikiData | Q105134987 |