Quassimarin
| Internal ID | c04ece7f-fd0b-46ea-ad91-5a2b5c9dbf48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C |
| InChI | InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3 |
| InChI Key | FXMIXHYJCNZLFE-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C27H36O11 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.20 |
| (12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate |
| 59938-97-5 |
| NSC266493 |
| NSC-266493 |
| Picras-3-ene-2, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)- |
| Picras-3-ene-2, 15-[(2-acetyloxy)-2-methyl-1-oxobutoxy]-13,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)- |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.14% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.68% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.93% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.61% | 97.28% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.84% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.33% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.21% | 95.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.05% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.35% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.20% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.76% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
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.
| Leitneria floridana |
| Quassia amara |
| PubChem | 429906 |
| LOTUS | LTS0232245 |
| wikiData | Q105004034 |