(1S,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
| Internal ID | 8ef34682-993d-488c-b3fa-f19faca4284c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCCC2(C)C(=O)O)(C3C14CC(CC3)(C=C4)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@]2(C)C(=O)O)([C@H]3[C@@]14C[C@](CC3)(C=C4)C)C |
| InChI | InChI=1S/C22H32O4/c1-14(23)26-17-12-16-20(3,7-5-8-21(16,4)18(24)25)15-6-9-19(2)10-11-22(15,17)13-19/h10-11,15-17H,5-9,12-13H2,1-4H3,(H,24,25)/t15-,16-,17-,19+,20-,21-,22+/m0/s1 |
| InChI Key | BDOAWQRZWHQUEM-CHKNUKQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f15fd50-86e8-11ee-9f1d-b7ce5b9646c1.jpg "2D Structure of (1S,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.34% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.22% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.43% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.03% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.16% | 98.10% |
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.
| Plectranthus saccatus |
| PubChem | 163007060 |
| LOTUS | LTS0077890 |
| wikiData | Q104924499 |