Methyl 3-(3,4-dimethylpent-2-enoyloxy)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
| Internal ID | 879f04a4-2d24-47c0-986b-24cdd5638e8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl 3-(3,4-dimethylpent-2-enoyloxy)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3 |
| InChI Key | OWJYNFLAIMDDLT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H46O16 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(3,4-dimethylpent-2-enoyloxy)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/71ecb200-8780-11ee-9092-31766b8f1233.jpg "2D Structure of Methyl 3-(3,4-dimethylpent-2-enoyloxy)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-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 | 99.42% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.20% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.14% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.00% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.92% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.88% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.27% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.70% | 96.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.55% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.35% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.34% | 98.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.75% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.71% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.35% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.67% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.61% | 97.79% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.84% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.69% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.46% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.02% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.33% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.99% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.67% | 97.21% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 82.47% | 95.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.11% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.03% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.72% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.58% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 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.
| Brucea javanica |
| PubChem | 73092082 |
| LOTUS | LTS0204198 |
| wikiData | Q105202052 |