[4-(Acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-en-2-yl] benzoate
| Internal ID | 667cd162-8b1b-449f-a57e-affdac9d1b05 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [4-(acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-en-2-yl] benzoate |
| SMILES (Canonical) | CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(OC(O5)(C)C)COC(=O)C)O)C)OC(=O)C6=CC=CC=C6 |
| SMILES (Isomeric) | CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(OC(O5)(C)C)COC(=O)C)O)C)OC(=O)C6=CC=CC=C6 |
| InChI | InChI=1S/C32H40O11/c1-16-19(34)14-30-22(16)32(38,26(37)42-27(30,3)4)29(7)20(35)13-21-31(15-39-17(2)33,43-28(5,6)41-21)23(29)24(30)40-25(36)18-11-9-8-10-12-18/h8-12,19-21,23-24,34-35,38H,13-15H2,1-7H3 |
| InChI Key | NVQDAKYYFJQNGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O11 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [4-(Acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-en-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/638b4210-852d-11ee-94a1-a75d7d520e52.jpg "2D Structure of [4-(Acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.07% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.10% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.62% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.34% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.24% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.44% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.85% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.77% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.69% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.02% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.00% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.50% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.78% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.61% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.62% | 83.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
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 sumatrana |
| PubChem | 73323570 |
| LOTUS | LTS0162554 |
| wikiData | Q105186369 |