Methyl 3-(3-ethyl-4-hydroxy-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
| Internal ID | 8fdd743f-3e70-4f4a-af7c-3d79c1455828 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | methyl 3-(3-ethyl-4-hydroxy-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3 |
| InChI Key | BZHBPAJGRSEIHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H48O17 |
| Molecular Weight | 740.70 g/mol |
| Exact Mass | 740.28915006 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(3-ethyl-4-hydroxy-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6ee89d80-879c-11ee-b0ae-b1881f5734fa.jpg "2D Structure of Methyl 3-(3-ethyl-4-hydroxy-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-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 | 99.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.83% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.44% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.71% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.33% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.95% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.13% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.69% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.02% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.60% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.55% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.41% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.25% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.96% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.76% | 96.21% |
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.
| Brucea javanica |
| PubChem | 72759911 |
| LOTUS | LTS0080103 |
| wikiData | Q104950457 |