[12-Acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
| Internal ID | e630141d-7cdd-4540-951e-decbe749d096 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C33H38O10/c1-19-16-25(41-29(37)22-12-8-6-9-13-22)27(36)32(18-39-20(2)34)26(42-30(38)23-14-10-7-11-15-23)17-24-28(40-21(3)35)33(19,32)43-31(24,4)5/h6-15,19,24-28,36H,16-18H2,1-5H3 |
| InChI Key | NCRKYBJLAZLWCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O10 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [12-Acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fee8c310-858a-11ee-956b-e70779729cb9.jpg "2D Structure of [12-Acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-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 | 97.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.61% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.24% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.87% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.75% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.91% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.32% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.60% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.08% | 83.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.23% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
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.
| Salacia chinensis |
| PubChem | 85384562 |
| LOTUS | LTS0240039 |
| wikiData | Q105177334 |