methyl 2-[(4R,5Z,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate
| Internal ID | 792c1702-749c-4157-8253-195990783602 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | methyl 2-[(4R,5Z,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate |
| SMILES (Canonical) | CC1CC(=CC(=O)OC)C2(COC3=C2C(=CC4=C3OCO4)C(C1C)OC(=O)C)C(=O)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1C/C(=C/C(=O)OC)/[C@@]2(COC3=C2C(=CC4=C3OCO4)[C@@H]([C@@H]1C)OC(=O)C)C(=O)C(=O)OC |
| InChI | InChI=1S/C24H26O10/c1-11-6-14(7-17(26)29-4)24(22(27)23(28)30-5)9-31-21-18(24)15(8-16-20(21)33-10-32-16)19(12(11)2)34-13(3)25/h7-8,11-12,19H,6,9-10H2,1-5H3/b14-7-/t11-,12-,19-,24-/m1/s1 |
| InChI Key | IHGCEHKNZOZFOE-AMXQDHIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O10 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(4R,5Z,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate](https://plantaedb.com/storage/docs/compounds/2023/11/49377590-876e-11ee-bbe6-019a50ffb1e8.jpg "2D Structure of methyl 2-[(4R,5Z,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate")
| 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 | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.14% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.66% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.46% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.83% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.76% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.61% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.26% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.10% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.25% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.83% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 95.50% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.19% | 100.00% |
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.
| Kadsura japonica |
| PubChem | 163186608 |
| LOTUS | LTS0146178 |
| wikiData | Q105113013 |