[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-7-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
| Internal ID | 4ecef1be-6889-4c06-a6c2-e057f179ce09 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-7-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40O13/c1-19(37)43-24-17-33(6,42)35-28(45-21(3)39)25(32(4,5)48-35)26(46-30(40)22-13-9-7-10-14-22)29(34(35,18-36)27(24)44-20(2)38)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,36,42H,17-18H2,1-6H3/t24-,25+,26-,27-,28+,29-,33-,34-,35-/m0/s1 |
| InChI Key | YFFWLVHQZDPHKC-JVZUVRLPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C35H40O13 |
| Molecular Weight | 668.70 g/mol |
| Exact Mass | 668.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 2.60 |
| CHEMBL2373446 |
![2D Structure of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-7-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9f1dc9d0-862e-11ee-95e9-1fb3e49d0f36.jpg "2D Structure of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacetyloxy-7-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.02% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.03% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.45% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.87% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.33% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.13% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.50% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.26% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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 | 11262391 |
| LOTUS | LTS0123077 |
| wikiData | Q105347567 |