[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
| Internal ID | b760680a-1a23-483f-8523-256cd1399814 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H44O7/c1-23-28(40)22-27-33(44-36(42)26-16-12-9-13-17-26)32-24(2)29(43-30(41)19-18-25-14-10-8-11-15-25)20-21-39(32,7)35-34(31(23)37(27,3)4)45-38(5,6)46-35/h8-19,27,29,32-35H,2,20-22H2,1,3-7H3/b19-18+/t27-,29-,32-,33+,34+,35-,39+/m0/s1 |
| InChI Key | DEDUNAWXFUOPCH-QBYLWLORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H44O7 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4b19b720-8593-11ee-980a-5bf3ae129b19.jpg "2D Structure of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-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 | 99.03% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.21% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.69% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.71% | 91.49% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.64% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.95% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 90.54% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.16% | 92.97% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.50% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.10% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.73% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.49% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.55% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.66% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.60% | 93.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.57% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.32% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.23% | 100.00% |
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 cuspidata |
| PubChem | 44566208 |
| LOTUS | LTS0128841 |
| wikiData | Q104977119 |