[(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
| Internal ID | 4f099c44-7193-4e40-8ca0-4600e885f32d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-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)COC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(46-23(4)40)36(19-44-21(2)38)32(49-34(43)26-16-12-9-13-17-26)29(48-33(42)25-14-10-8-11-15-25)28-31(47-24(5)41)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29+,30+,31-,32+,36+,37-/m1/s1 |
| InChI Key | ZMFWEJXNCWIVOL-FPJSXKKWSA-N |
| Popularity | 1 reference 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 |
| BDBM50169021 |
| 2,10,10-trimethyl-4,5,12-tri(methylcarbonyloxy)-6-methylcarbonyloxymethyl-7,8-di(phenylcarbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecane |
![2D Structure of [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9bb06100-8507-11ee-afe4-41125ccb40cb.jpg "2D Structure of [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.88% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.63% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.92% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.88% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.32% | 94.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.56% | 91.65% |
| CHEMBL5028 | O14672 | ADAM10 | 87.42% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.73% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.43% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.70% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.45% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.43% | 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.
| Zinowiewia integerrima |
| PubChem | 11445402 |
| LOTUS | LTS0009175 |
| wikiData | Q105379441 |