[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
| Internal ID | ebfa6714-6763-468b-bede-58dffd3aa775 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC(=C)C(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O |
| SMILES (Isomeric) | CC(=C)C(=O)O[C@H]1CC2=C[C@H](C[C@@]3([C@@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O |
| InChI | InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12+,13-,14+,15+,19-/m1/s1 |
| InChI Key | WIQOUTANBFOBPB-BLXOOQHHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/530956b0-85ff-11ee-b43c-ed828569efbd.jpg "2D Structure of [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-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 | 97.64% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.31% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.13% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.71% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.98% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.66% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.14% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.36% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.00% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.36% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.33% | 94.23% |
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.
| Elephantopus mollis |
| Orthopappus angustifolius |
| PubChem | 11222133 |
| LOTUS | LTS0149144 |
| wikiData | Q104397481 |