Bruceoside C
| Internal ID | 2e9e825f-b922-4a81-a6f9-352143e6b586 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl (1R,2R,6S,7R,8R,13R,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-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/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,26+,27-,28+,30+,31+,32-/m1/s1 |
| InChI Key | ASOOSZCOBHWYHJ-WPBRVXFDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H42O16 |
| Molecular Weight | 682.70 g/mol |
| Exact Mass | 682.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -1.10 |
| CHEMBL506633 |
| 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 | 97.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.82% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.58% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.45% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.82% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.18% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.86% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.76% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.20% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.12% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.23% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.71% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.03% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.58% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.50% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.28% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.23% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.95% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.47% | 95.83% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.24% | 94.80% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.17% | 96.90% |
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 | 44576042 |
| LOTUS | LTS0062098 |
| wikiData | Q104917973 |