[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | 6d555e7e-a0f0-418e-8f61-6778a67f930d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CCCC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@H]1C[C@H]([C@@]23C[C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)C |
| InChI | InChI=1S/C28H38O7/c1-7-11-23(30)33-21-14-17(2)28-16-20(26(4,5)35-28)15-22(27(28,6)24(21)32-18(3)29)34-25(31)19-12-9-8-10-13-19/h8-10,12-13,17,20-22,24H,7,11,14-16H2,1-6H3/t17-,20-,21+,22+,24+,27-,28+/m1/s1 |
| InChI Key | KWTUXIMRONCECS-KRHBGBPHSA-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 | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7e18f850-81e8-11ee-9c94-9787ca586f63.jpg "2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.32% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.52% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.65% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.15% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.79% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.41% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.61% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.99% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
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.
| Tripterygium wilfordii |
| PubChem | 101635440 |
| LOTUS | LTS0239248 |
| wikiData | Q105147100 |