[4,5-Diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | b2588d9f-f26f-476f-9820-2dc0be7a155e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H48O13/c1-10-19(4)30(40)43-17-34-27(45-21(6)37)23(44-20(5)36)16-33(9,42)35(34)26(38)24(32(7,8)48-35)25(46-29(39)18(2)3)28(34)47-31(41)22-14-12-11-13-15-22/h11-15,18-19,23-28,38,42H,10,16-17H2,1-9H3 |
| InChI Key | CHTLVJPURGFELF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H48O13 |
| Molecular Weight | 676.70 g/mol |
| Exact Mass | 676.30949158 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [4,5-Diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/800ba890-8422-11ee-a281-836da2a26ed0.jpg "2D Structure of [4,5-Diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-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 | 98.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.16% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.45% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.62% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.18% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.46% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.03% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.66% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.60% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.42% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.38% | 94.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.33% | 95.71% |
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.
| Celastrus angulata |
| PubChem | 22297218 |
| LOTUS | LTS0046028 |
| wikiData | Q104959258 |