(1S,2R,4S,10S,11R,15S,17S)-1-methyl-12-methylidene-3,5,9,14-tetraoxapentacyclo[8.6.1.02,4.07,17.011,15]heptadec-6-ene-8,13-dione
| Internal ID | a88879be-4c3a-4b1c-bd4c-56b06abc382c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,2R,4S,10S,11R,15S,17S)-1-methyl-12-methylidene-3,5,9,14-tetraoxapentacyclo[8.6.1.02,4.07,17.011,15]heptadec-6-ene-8,13-dione |
| SMILES (Canonical) | CC12CC3C(C4C1C(=COC5C2O5)C(=O)O4)C(=C)C(=O)O3 |
| SMILES (Isomeric) | C[C@]12C[C@H]3[C@H]([C@@H]4[C@@H]1C(=CO[C@H]5[C@@H]2O5)C(=O)O4)C(=C)C(=O)O3 |
| InChI | InChI=1S/C15H14O6/c1-5-8-7(19-12(5)16)3-15(2)9-6(13(17)20-10(8)9)4-18-14-11(15)21-14/h4,7-11,14H,1,3H2,2H3/t7-,8+,9-,10+,11-,14+,15-/m0/s1 |
| InChI Key | BUDKOLMYAUJFKQ-JGAKITSESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,10S,11R,15S,17S)-1-methyl-12-methylidene-3,5,9,14-tetraoxapentacyclo[8.6.1.02,4.07,17.011,15]heptadec-6-ene-8,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fac44d30-866b-11ee-a703-097548057b83.jpg "2D Structure of (1S,2R,4S,10S,11R,15S,17S)-1-methyl-12-methylidene-3,5,9,14-tetraoxapentacyclo[8.6.1.02,4.07,17.011,15]heptadec-6-ene-8,13-dione")
| 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 | 96.72% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.25% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.11% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.56% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.33% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.88% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.02% | 97.09% |
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.
| Mikania cynanchifolia |
| PubChem | 162999576 |
| LOTUS | LTS0180991 |
| wikiData | Q104946033 |