(4,5,8,12-Tetraacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
| Internal ID | fe4d5ba9-a56e-46f3-9eb2-958b9be81128 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (4,5,8,12-tetraacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H42O13/c1-20-18-27(45-21(2)38)30(47-23(4)40)36(19-44-33(42)25-14-10-8-11-15-25)32(49-34(43)26-16-12-9-13-17-26)29(46-22(3)39)28-31(48-24(5)41)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3 |
| InChI Key | GRJMOLWUEHJNNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H42O13 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (4,5,8,12-Tetraacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/69d92390-834b-11ee-b04d-277b23d5a789.jpg "2D Structure of (4,5,8,12-Tetraacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.88% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.82% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.96% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.08% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.42% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.11% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.21% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.68% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.79% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.74% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
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.
| Microtropis japonica |
| PubChem | 73407426 |
| LOTUS | LTS0157070 |
| wikiData | Q105016101 |