[8,12-Diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | 3c422c11-c078-4334-a7d4-4a75262667c3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [8,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)O)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CCC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)O)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C38H46O13/c1-8-21(2)32(42)46-20-37-29(49-33(43)24-15-11-9-12-16-24)26(41)19-36(7,45)38(37)30(48-23(4)40)27(35(5,6)51-38)28(47-22(3)39)31(37)50-34(44)25-17-13-10-14-18-25/h9-18,21,26-31,41,45H,8,19-20H2,1-7H3 |
| InChI Key | BODHBMRFFRBEOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H46O13 |
| Molecular Weight | 710.80 g/mol |
| Exact Mass | 710.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [8,12-Diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a107c6a0-86d4-11ee-8e73-b1ad04d7a836.jpg "2D Structure of [8,12-Diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-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 | 98.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.13% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.61% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.06% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.27% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.77% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.56% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.91% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.35% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.37% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.00% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.81% | 83.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.50% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.19% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.19% | 94.08% |
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.
| Gyminda tonduzii |
| PubChem | 85211722 |
| LOTUS | LTS0096061 |
| wikiData | Q104939172 |