[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | 15475a64-9860-4972-807f-6d5df0d10f28 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CC1CCC(C2(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H34O7/c1-16-11-12-21(31-18(3)28)25(15-30-17(2)27)22(32-23(29)19-9-7-6-8-10-19)13-20-14-26(16,25)33-24(20,4)5/h6-10,16,20-22H,11-15H2,1-5H3/t16-,20-,21+,22+,25+,26+/m1/s1 |
| InChI Key | XSWSSYWEAQFCIP-QWAQPHPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/66d97c80-850a-11ee-9a0a-17de9b782cb0.jpg "2D Structure of [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-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 | 97.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.44% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.23% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.65% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.87% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.98% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 85.70% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.81% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.01% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.77% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.49% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.40% | 94.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.32% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.08% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
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.
| Mortonia latisepala |
| PubChem | 162972856 |
| LOTUS | LTS0159602 |
| wikiData | Q105341325 |