(1-Hydroxy-13-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2-methylpropanoate
| Internal ID | ca07abdb-569a-4019-b623-d6ccbefd3114 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1-hydroxy-13-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC3(CC(C1(O3)O)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1=CC2C(C(CC3(CC(C1(O3)O)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H28O7/c1-10(2)17(21)26-14-8-19(5)9-15(24-6)20(23,27-19)11(3)7-13-16(14)12(4)18(22)25-13/h7,10,13-16,23H,4,8-9H2,1-3,5-6H3 |
| InChI Key | OIZDLBIQXNXOLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1-Hydroxy-13-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1f406e30-8763-11ee-ae45-074f261e61db.jpg "2D Structure of (1-Hydroxy-13-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2-methylpropanoate")
| 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 | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.15% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.02% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.10% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.17% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.20% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.32% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.28% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.15% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.85% | 96.47% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.12% | 85.30% |
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.
| Tithonia diversifolia |
| PubChem | 75011981 |
| LOTUS | LTS0034539 |
| wikiData | Q105192928 |