(4-Acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
| Internal ID | 9ea1f503-3722-439c-9fc5-c0bb03b0fb53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | (4-acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate |
| SMILES (Canonical) | CC(=O)OC1CC(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O |
| SMILES (Isomeric) | CC(=O)OC1CC(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O |
| InChI | InChI=1S/C31H36O9/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/h6-15,21-25,33,36H,16-17H2,1-5H3 |
| InChI Key | YATPLBAZZHVBDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O9 |
| Molecular Weight | 552.60 g/mol |
| Exact Mass | 552.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/df7c9320-854d-11ee-9e9b-f7b0f872f21b.jpg "2D Structure of (4-Acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.54% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.99% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.51% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.29% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.29% | 97.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.28% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.95% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.20% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.33% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.45% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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 | 163049198 |
| LOTUS | LTS0084102 |
| wikiData | Q105345579 |