(4-Acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
| Internal ID | 20785c82-4b96-4d3c-aaf3-cd2605917bed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | (4-acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate |
| SMILES (Canonical) | CC(=O)OC1CC(C23C(=O)C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)(C)O |
| SMILES (Isomeric) | CC(=O)OC1CC(C23C(=O)C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)(C)O |
| InChI | InChI=1S/C31H34O9/c1-18(32)37-22-17-29(4,36)31-24(33)21(28(2,3)40-31)16-23(38-26(34)19-12-8-6-9-13-19)30(31,5)25(22)39-27(35)20-14-10-7-11-15-20/h6-15,21-23,25,36H,16-17H2,1-5H3 |
| InChI Key | VDNJAHVVPAQKQE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H34O9 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8cf0a6f0-86fa-11ee-8111-9bc270322f56.jpg "2D Structure of (4-Acetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate")
| 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 | 96.27% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.62% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.14% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.03% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.35% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.43% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.17% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.48% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.44% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.32% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.44% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.08% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.01% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.45% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.03% | 97.50% |
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.
| Mortonia latisepala |
| PubChem | 162909033 |
| LOTUS | LTS0210448 |
| wikiData | Q105284272 |