[(1S,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate
| Internal ID | ea1d7415-4a3a-4eec-9f74-33256a703f21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=CC(=O)C1(C(C2C(O2)C3C(C1OC(=O)C(=CC)C)OC(=O)C3=C)C)O |
| SMILES (Isomeric) | C/C=C/C(=O)[C@@]1([C@H]([C@H]2[C@H](O2)[C@H]3[C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)C3=C)C)O |
| InChI | InChI=1S/C20H24O7/c1-6-8-12(21)20(24)11(5)14-15(25-14)13-10(4)19(23)26-16(13)17(20)27-18(22)9(3)7-2/h6-8,11,13-17,24H,4H2,1-3,5H3/b8-6+,9-7-/t11-,13-,14-,15+,16+,17-,20+/m0/s1 |
| InChI Key | BHTATZDUYXWHPP-AGLMJVFUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0a6d3770-85ab-11ee-be24-078e1d623dd2.jpg "2D Structure of [(1S,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.65% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.58% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.59% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.37% | 89.34% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.06% | 80.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.32% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.29% | 95.56% |
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.
| Ratibida columnifera |
| PubChem | 44575367 |
| LOTUS | LTS0236458 |
| wikiData | Q104936217 |