[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
| Internal ID | 49b5ab43-04ad-43b2-afee-340047b810d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate |
| SMILES (Canonical) | CC1CC(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(=O)O3)C)OC(=O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C28H40O12/c1-10-6-15(38-26-22(35)21(34)20(33)16(9-29)39-26)25(36)28(5)13(10)7-17-27(4)14(8-18(31)40-17)11(2)19(32)23(24(27)28)37-12(3)30/h10-11,13-17,20-24,26,29,33-35H,6-9H2,1-5H3/t10-,11-,13+,14+,15+,16-,17-,20-,21+,22-,23-,24+,26-,27-,28+/m1/s1 |
| InChI Key | XKACBRVXTXAVGU-UHIOOOSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O12 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ea423f20-80e8-11ee-a45b-99497f119434.jpg "2D Structure of [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.27% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.95% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.62% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.74% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.63% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.13% | 100.00% |
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.
| Ailanthus altissima |
| PubChem | 162924473 |
| LOTUS | LTS0041658 |
| wikiData | Q105329374 |