Unii-3T62wcm8EK
| Internal ID | 29b24666-fd48-4c9b-b338-8e7da021b6ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-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] (2R)-2-acetyloxybutanoate |
| SMILES (Canonical) | CCC(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) | CC[C@H](C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C |
| InChI | InChI=1S/C26H34O11/c1-6-14(35-11(3)27)22(32)37-17-19-25(5)21(31)16(29)18-24(4)12(10(2)7-13(28)20(24)30)8-15(36-23(17)33)26(18,19)9-34-25/h7,12,14-21,29-31H,6,8-9H2,1-5H3/t12-,14+,15+,16+,17+,18+,19-,20+,21-,24-,25-,26+/m0/s1 |
| InChI Key | QOXAISGIEITGJU-HGXLBWMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.10 |
| 3T62WCM8EK |
| Picras-3-ene-2,16-dione, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-13,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha,16beta)- |
| DTXSID50208650 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.28% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.16% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.65% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.92% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.82% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.44% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.22% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.47% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.81% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.23% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.89% | 96.77% |
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 |
| PubChem | 441804 |
| LOTUS | LTS0092420 |
| wikiData | Q105225183 |