9-(2-Methoxycarbonyl-3-methylbut-1-enyl)-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
| Internal ID | adc0a8aa-a359-4f1f-965f-ddf1024d40da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 9-(2-methoxycarbonyl-3-methylbut-1-enyl)-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=CC1=C(C23CCCC(C2C(C1=O)OC3=O)(C)C)C(=O)O)C(=O)OC |
| SMILES (Isomeric) | CC(C)C(=CC1=C(C23CCCC(C2C(C1=O)OC3=O)(C)C)C(=O)O)C(=O)OC |
| InChI | InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24) |
| InChI Key | CAXSJVGHYYBJKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 9-(2-Methoxycarbonyl-3-methylbut-1-enyl)-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/627cd210-8646-11ee-b2da-1b98516ad6bd.jpg "2D Structure of 9-(2-Methoxycarbonyl-3-methylbut-1-enyl)-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid")
| 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 | 97.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.50% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.61% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.45% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.61% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.08% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.80% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.23% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.48% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.13% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.87% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.53% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.99% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.68% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.48% | 93.04% |
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.
| Rosmarinus officinalis |
| PubChem | 156602862 |
| LOTUS | LTS0104406 |
| wikiData | Q105203953 |