methyl (2S,5S,7R,9S,10S,15S)-7-(furan-3-yl)-9-methyl-4,14-dioxo-3,6,13-trioxapentacyclo[10.2.2.12,5.01,10.05,9]heptadecane-15-carboxylate
| Internal ID | 6b85c4c2-b8d5-4096-b864-b7099eb99b7f |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl (2S,5S,7R,9S,10S,15S)-7-(furan-3-yl)-9-methyl-4,14-dioxo-3,6,13-trioxapentacyclo[10.2.2.12,5.01,10.05,9]heptadecane-15-carboxylate |
| SMILES (Canonical) | CC12CC(OC13CC(C45C2CC(CC4C(=O)OC)OC5=O)OC3=O)C6=COC=C6 |
| SMILES (Isomeric) | C[C@@]12C[C@@H](O[C@@]13C[C@@H](C45[C@H]2CC(C[C@@H]4C(=O)OC)OC5=O)OC3=O)C6=COC=C6 |
| InChI | InChI=1S/C21H22O8/c1-19-7-13(10-3-4-26-9-10)29-20(19)8-15(28-17(20)23)21-12(16(22)25-2)5-11(6-14(19)21)27-18(21)24/h3-4,9,11-15H,5-8H2,1-2H3/t11?,12-,13-,14+,15+,19+,20-,21?/m1/s1 |
| InChI Key | PBNLXMJXIOMYPT-SMFQAUHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of methyl (2S,5S,7R,9S,10S,15S)-7-(furan-3-yl)-9-methyl-4,14-dioxo-3,6,13-trioxapentacyclo[10.2.2.12,5.01,10.05,9]heptadecane-15-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d11e0a30-856d-11ee-9caa-3557d6a6e0c1.jpg "2D Structure of methyl (2S,5S,7R,9S,10S,15S)-7-(furan-3-yl)-9-methyl-4,14-dioxo-3,6,13-trioxapentacyclo[10.2.2.12,5.01,10.05,9]heptadecane-15-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.25% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.01% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.88% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.02% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
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 | 163185889 |
| LOTUS | LTS0239545 |
| wikiData | Q105205312 |