Methyl 15,16-dihydroxy-3-(4-hydroxy-3,4-dimethylpent-2-enoyl)oxy-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 | 2ab7776d-0ed9-4312-9bb0-8d05a2c1bd75 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | methyl 15,16-dihydroxy-3-(4-hydroxy-3,4-dimethylpent-2-enoyl)oxy-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/C34H46O17/c1-12(31(3,4)45)7-18(36)51-24-26-33-11-47-34(26,30(44)46-6)27(42)23(41)25(33)32(5)9-15(19(37)13(2)14(32)8-17(33)50-28(24)43)48-29-22(40)21(39)20(38)16(10-35)49-29/h7,9,13-14,16-17,20-27,29,35,38-42,45H,8,10-11H2,1-6H3 |
| InChI Key | HOEZNQMKHRGGTI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H46O17 |
| Molecular Weight | 726.70 g/mol |
| Exact Mass | 726.27349999 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of Methyl 15,16-dihydroxy-3-(4-hydroxy-3,4-dimethylpent-2-enoyl)oxy-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/2023/11/01e75560-8634-11ee-b316-9f1e938d776d.jpg "2D Structure of Methyl 15,16-dihydroxy-3-(4-hydroxy-3,4-dimethylpent-2-enoyl)oxy-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 | 99.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.78% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.27% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.94% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.21% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.19% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.08% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.88% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.35% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.09% | 94.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.01% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.89% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.64% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.30% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.89% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.76% | 96.90% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.67% | 96.21% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.41% | 90.93% |
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 | 74029646 |
| LOTUS | LTS0074600 |
| wikiData | Q105031236 |