Simalikalactone D
| Internal ID | b6856fa6-6278-4f6e-9a77-0fca48952d67 |
| 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-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 |
| SMILES (Isomeric) | CC[C@@H](C)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 |
| InChI | InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1 |
| InChI Key | OKIKYYZNNZCZRX-UWGUCYGSSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C25H34O9 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.60 |
| Simalikilactone D |
| 35321-80-3 |
| (+)-Simalikalactone D |
| OKIKYYZNNZCZRX-UWGUCYGSSA- |
| NSC-266494 |
| SCHEMBL1276685 |
| DTXSID40956754 |
| 7X8H7357FU |
| C08783 |
| (trihydroxy-trimethyl-dioxo-[?]yl) (2R)-2-methylbutanoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 98.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.45% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.26% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.96% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.79% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.15% | 97.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.86% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.94% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.71% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.05% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.62% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.00% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.46% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.29% | 97.47% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.33% | 97.28% |
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 africana |
| Quassia amara |
| Simaba orinocensis |
| PubChem | 441808 |
| LOTUS | LTS0243913 |
| wikiData | Q105193569 |