methyl (1S,4S,6S,7S,9S,12R,16R)-4-(furan-3-yl)-6-methyl-2-oxo-3,15,17-trioxapentacyclo[7.5.3.01,6.07,12.012,16]heptadec-10-ene-11-carboxylate
| Internal ID | dd0a8f95-4bfe-474c-9ec9-a8d138d3a4dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (1S,4S,6S,7S,9S,12R,16R)-4-(furan-3-yl)-6-methyl-2-oxo-3,15,17-trioxapentacyclo[7.5.3.01,6.07,12.012,16]heptadec-10-ene-11-carboxylate |
| SMILES (Canonical) | CC12CC(OC(=O)C13CCC45C2CC(C=C4C(=O)OC)OC5O3)C6=COC=C6 |
| SMILES (Isomeric) | C[C@@]12C[C@H](OC(=O)[C@]13CC[C@@]45[C@H]2C[C@@H](C=C4C(=O)OC)O[C@@H]5O3)C6=COC=C6 |
| InChI | InChI=1S/C21H22O7/c1-19-9-14(11-3-6-25-10-11)27-17(23)21(19)5-4-20-13(16(22)24-2)7-12(8-15(19)20)26-18(20)28-21/h3,6-7,10,12,14-15,18H,4-5,8-9H2,1-2H3/t12-,14+,15+,18-,19+,20+,21-/m1/s1 |
| InChI Key | RGDBZDOPISKAIW-BRMLGXPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,6S,7S,9S,12R,16R)-4-(furan-3-yl)-6-methyl-2-oxo-3,15,17-trioxapentacyclo[7.5.3.01,6.07,12.012,16]heptadec-10-ene-11-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ed071560-85a5-11ee-af13-375e2b2de13d.jpg "2D Structure of methyl (1S,4S,6S,7S,9S,12R,16R)-4-(furan-3-yl)-6-methyl-2-oxo-3,15,17-trioxapentacyclo[7.5.3.01,6.07,12.012,16]heptadec-10-ene-11-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.87% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.92% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.69% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.20% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.58% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
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.
| Dioscorea bulbifera |
| PubChem | 163066661 |
| LOTUS | LTS0201206 |
| wikiData | Q105235775 |