[(1S,2R,4S,5R,6S,7S,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | 59ad8cab-e773-44ef-8cd8-a46f8e0dcf0e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,4S,5R,6S,7S,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | CC1CC(C(C2(C13C(C(C(=O)C2OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C |
| InChI | InChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(41-27(36)20-11-9-8-10-12-20)29(14-37-16(2)31)26(40-19(5)34)23(35)22-25(39-18(4)33)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m1/s1 |
| InChI Key | YTJZKJLJHWCAEU-BXPKBUKRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H36O12 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.30 |
| CHEMBL2373546 |
| BDBM50169027 |
| Benzoic acid (1S,2R,4S,5R,6S,7S,9R,12R)-4,7,12-triacetoxy-6-acetoxymethyl-2,10,10-trimethyl-8-oxo-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-5-yl ester |
![2D Structure of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-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/ee18cb40-8563-11ee-a9e5-b13f43cbc02d.jpg "2D Structure of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-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 | 97.62% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.11% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.37% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.07% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.59% | 81.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.30% | 97.79% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.52% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.21% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.65% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.50% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.86% | 91.19% |
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 | 44398590 |
| LOTUS | LTS0063444 |
| wikiData | Q105361585 |