[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
| Internal ID | 7f514bdd-5703-47dc-893c-8158565f3166 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C |
| InChI | InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(49-32(42)24-14-10-8-11-15-24)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(46-21(2)39)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 |
| InChI Key | VLDOGFDAFSEYTM-YFNVFCEMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H42O14 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/aa7412f0-8826-11ee-bd88-51fd07c081fb.jpg "2D Structure of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-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 | 97.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.50% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.51% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.48% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.37% | 94.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.93% | 91.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.82% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.47% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.45% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.19% | 83.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.97% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 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.
| There are no matching plants. |
| PubChem | 122177553 |
| LOTUS | LTS0216250 |
| wikiData | Q105288313 |