[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | 895b02a6-7272-4ee3-9742-0855d6816086 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(C(CC(C13C(C(C(=O)C2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C35H38O13/c1-19(36)43-18-34-27(46-30(40)22-13-9-7-10-14-22)24(44-20(2)37)17-33(6,42)35(34)28(45-21(3)38)25(32(4,5)48-35)26(39)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-25,27-29,42H,17-18H2,1-6H3/t24-,25+,27-,28+,29+,33-,34-,35-/m0/s1 |
| InChI Key | YBVNNKHLQUZXTL-DDEUFHSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H38O13 |
| Molecular Weight | 666.70 g/mol |
| Exact Mass | 666.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f33c2b60-8658-11ee-a85e-39ed8c58f2f7.jpg "2D Structure of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.11% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.03% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.56% | 94.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.15% | 91.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.73% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.70% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.67% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
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.
| Gymnosporia cassinoides |
| Tripterygium wilfordii |
| Zinowiewia integerrima |
| PubChem | 14240926 |
| LOTUS | LTS0132498 |
| wikiData | Q105346072 |