methyl (1S,2R,5R,7R,9S,10S,12S,13R,15S)-7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
Internal ID | 10a3ac20-3348-4f8c-a759-98488223d81a |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | methyl (1S,2R,5R,7R,9S,10S,12S,13R,15S)-7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate |
SMILES (Canonical) | CC12CC(OC13CC(C45C2CC(C6C4(O6)C(=O)OC)OC5=O)OC3=O)C7=COC=C7 |
SMILES (Isomeric) | C[C@@]12C[C@@H](O[C@]13C[C@H]([C@@]45[C@H]2C[C@@H]([C@@H]6[C@]4(O6)C(=O)OC)OC5=O)OC3=O)C7=COC=C7 |
InChI | InChI=1S/C21H20O9/c1-18-6-11(9-3-4-26-8-9)29-19(18)7-13(28-15(19)22)20-12(18)5-10(27-16(20)23)14-21(20,30-14)17(24)25-2/h3-4,8,10-14H,5-7H2,1-2H3/t10-,11+,12-,13+,14+,18-,19-,20+,21-/m0/s1 |
InChI Key | FZLCCQVZOOLAJI-RDWYMFLLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H20O9 |
Molecular Weight | 416.40 g/mol |
Exact Mass | 416.11073221 g/mol |
Topological Polar Surface Area (TPSA) | 114.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of methyl (1S,2R,5R,7R,9S,10S,12S,13R,15S)-7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate 2D Structure of methyl (1S,2R,5R,7R,9S,10S,12S,13R,15S)-7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/341c3180-8181-11ee-89be-c37017e8874f.jpg)
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.16% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.65% | 90.17% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.21% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
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 | 162969813 |
LOTUS | LTS0242725 |
wikiData | Q105005000 |