[(1S,2S,3R,4S,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
| Internal ID | f8a1cf3a-41c2-43fe-b74d-05b442776a77 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
| SMILES (Canonical) | CC1=C2C3(CC1)C(C4C5(COC5CC(C4(C2(C(=O)OC3(C)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| SMILES (Isomeric) | CC1=C2[C@@]3(CC1)[C@H]([C@@H]4[C@@]5(CO[C@@H]5C[C@@H]([C@]4([C@@]2(C(=O)OC3(C)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| InChI | InChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23-,24-,28-,29+,30-,31+/m0/s1 |
| InChI Key | GISHCNFJVUJUHA-DKVGJYDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O11 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4S,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e2023ae0-86aa-11ee-b05c-75cbda21510f.jpg "2D Structure of [(1S,2S,3R,4S,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.38% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.84% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.49% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 91.84% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.62% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.63% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.97% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.50% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.10% | 83.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.02% | 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.
| Taxus wallichiana |
| PubChem | 24862002 |
| LOTUS | LTS0190696 |
| wikiData | Q105009184 |