2-[(1R,4S,5S,6S,9S)-4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]acetic acid
| Internal ID | 265a805e-5a08-4ed4-b5e6-63b74976a609 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 2-[(1R,4S,5S,6S,9S)-4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]acetic acid |
| SMILES (Canonical) | CC(=O)C1CCC23CC(CCC2C1(C)CC(=O)O)(C=C3)C |
| SMILES (Isomeric) | CC(=O)[C@H]1CC[C@]23C[C@](CC[C@H]2[C@]1(C)CC(=O)O)(C=C3)C |
| InChI | InChI=1S/C18H26O3/c1-12(19)13-4-7-18-9-8-16(2,11-18)6-5-14(18)17(13,3)10-15(20)21/h8-9,13-14H,4-7,10-11H2,1-3H3,(H,20,21)/t13-,14+,16-,17-,18+/m1/s1 |
| InChI Key | XHUGGGNADRQBIR-PEZLKRJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,4S,5S,6S,9S)-4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r4s5s6s9s-4-acetyl-59-dimethyl-5-tricyclo721016dodec-10-enylacetic-acid.jpg "2D Structure of 2-[(1R,4S,5S,6S,9S)-4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]acetic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.54% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.49% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.11% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.37% | 93.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.83% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.60% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.86% | 100.00% |
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.
| Excoecaria parvifolia |
| Pseudodictamnus africanus |
| PubChem | 16069529 |
| LOTUS | LTS0046298 |
| wikiData | Q105328300 |