16-Acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid
| Internal ID | a588d83d-9468-45ae-9dac-e5cb4f9ba8f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 16-acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid |
| SMILES (Canonical) | CC(=CC(=O)CC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C)OC1=O)C |
| SMILES (Isomeric) | CC(=CC(=O)CC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C)OC1=O)C |
| InChI | InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37) |
| InChI Key | FILHRDIXAYLUHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O7 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 16-Acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/46278160-8567-11ee-bca1-09135fde86a1.jpg "2D Structure of 16-Acetyloxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin |
18 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.87% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.84% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.10% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.50% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.91% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.39% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.26% | 99.23% |
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.
| Lantana camara |
| PubChem | 74971521 |
| LOTUS | LTS0212488 |
| wikiData | Q104995760 |