[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | 3a9e15bc-e900-48ec-aef0-c7500c834908 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C(C)C |
| InChI | InChI=1S/C28H38O7/c1-16(2)24(30)33-21-13-17(3)28-15-20(26(5,6)35-28)14-22(27(28,7)23(21)32-18(4)29)34-25(31)19-11-9-8-10-12-19/h8-12,16-17,20-23H,13-15H2,1-7H3/t17-,20-,21+,22+,23+,27-,28+/m1/s1 |
| InChI Key | WFMLGDKASKLKQM-DRHROYSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f790e760-863a-11ee-a873-25eab0066ff7.jpg "2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-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 | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.01% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.23% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.48% | 97.79% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.42% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.62% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.78% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.64% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 84.84% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.18% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.13% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.82% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.54% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.25% | 91.43% |
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.
| Tripterygium wilfordii |
| PubChem | 101635441 |
| LOTUS | LTS0204866 |
| wikiData | Q105304054 |