[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
| Internal ID | 2b57dc61-9830-4cb9-aa62-b8e28188f982 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H42O14/c1-18(2)29(39)44-17-34-27(46-20(4)37)23(45-19(3)36)15-33(7,42)35(34)26(38)24(32(5,6)49-35)25(47-31(41)22-13-14-43-16-22)28(34)48-30(40)21-11-9-8-10-12-21/h8-14,16,18,23-28,38,42H,15,17H2,1-7H3/t23-,24+,25-,26+,27-,28+,33-,34-,35-/m0/s1 |
| InChI Key | RIOWQBKQTCGNEP-OMIMTSDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H42O14 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cc4b75b0-84dd-11ee-9afe-a95a0ab526bc.jpg "2D Structure of [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate")
| 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 | 99.17% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.91% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.82% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.18% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.56% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.25% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.48% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.28% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.94% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.32% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.24% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.68% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.61% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.42% | 95.50% |
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 | 163000897 |
| LOTUS | LTS0131185 |
| wikiData | Q105237025 |