[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 45e25a12-6a81-4b3e-8f1f-c878fe452484 |
| 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-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=C2C3C(C4(CCC(C(=C)C4C(C(C2(C)C)CC1=O)OC(=O)C=CC5=CC=CC=C5)OC(=O)C=CC6=CC=CC=C6)C)OC(O3)(C)C |
| SMILES (Isomeric) | CC1=C2[C@@H]3[C@@H]([C@@]4(CC[C@@H](C(=C)[C@H]4[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6)C)OC(O3)(C)C |
| InChI | InChI=1S/C41H46O7/c1-25-30(42)24-29-36(46-33(44)21-19-28-16-12-9-13-17-28)35-26(2)31(45-32(43)20-18-27-14-10-8-11-15-27)22-23-41(35,7)38-37(34(25)39(29,3)4)47-40(5,6)48-38/h8-21,29,31,35-38H,2,22-24H2,1,3-7H3/b20-18+,21-19+/t29-,31-,35-,36+,37+,38-,41+/m0/s1 |
| InChI Key | OLEYBYABCQJFDP-NRMBUVJHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H46O7 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 7.00 |
| 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-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b08043e0-81b0-11ee-830b-d3cc9df05f2a.jpg "2D Structure of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate")
| 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 | 97.63% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.75% | 93.99% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.70% | 92.51% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.26% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 90.61% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.25% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.17% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.99% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.29% | 94.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.24% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.86% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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 | 44566207 |
| LOTUS | LTS0051313 |
| wikiData | Q105193938 |