Isobruceine B
| Internal ID | ee84fc01-273c-494c-82bd-b0ae2c39a9a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl 3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| SMILES (Canonical) | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
| SMILES (Isomeric) | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
| InChI | InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3 |
| InChI Key | WAYNIXHIORQRDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O11 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.00 |
| NSC238181 |
| methyl 15-(acetyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate |
| DTXSID80968432 |
| 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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.96% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.99% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.37% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.14% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.12% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.20% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.81% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.28% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.83% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.69% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.76% | 97.28% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.60% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.46% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.22% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.43% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
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.
| Periploca sepium |
| Picrolemma sprucei |
| PubChem | 3757 |
| LOTUS | LTS0028854 |
| wikiData | Q105170253 |