(12-Acetyloxy-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl) benzoate
| Internal ID | bcf2ff55-2b6c-499e-aece-6c5b996729bd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (12-acetyloxy-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl) benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| SMILES (Isomeric) | CC1CC(C(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| InChI | InChI=1S/C45H44O11/c1-27-26-33(52-39(47)29-18-10-6-11-19-29)36(54-41(49)31-22-14-8-15-23-31)44(5)38(55-42(50)32-24-16-9-17-25-32)35(53-40(48)30-20-12-7-13-21-30)34-37(51-28(2)46)45(27,44)56-43(34,3)4/h6-25,27,33-38H,26H2,1-5H3 |
| InChI Key | KAMRIYILCXXILS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H44O11 |
| Molecular Weight | 760.80 g/mol |
| Exact Mass | 760.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/580154f0-85ee-11ee-99c0-abacd93335d9.jpg "2D Structure of (12-Acetyloxy-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.77% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.35% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.29% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.76% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.76% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.83% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.45% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.56% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.35% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.96% | 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.
| Tripterygium wilfordii |
| PubChem | 14828973 |
| LOTUS | LTS0223484 |
| wikiData | Q105137912 |