[(1R,2R,3S,7S,8R,9S,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-yl] acetate
| Internal ID | e288ca2a-3fb7-4431-85f9-116f225c9b59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [(1R,2R,3S,7S,8R,9S,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-yl] acetate |
| SMILES (Canonical) | CC1C(C(C2C3(C(C(C4C2(C1(C(C(=O)O4)O)O)C)OC(=O)C)C(=CC(=O)C3O)C)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H]([C@H]([C@@H]4[C@]2([C@]1([C@H](C(=O)O4)O)O)C)OC(=O)C)C(=CC(=O)[C@H]3O)C)C)O)O |
| InChI | InChI=1S/C22H30O10/c1-7-6-10(24)16(27)20(4)11(7)14(31-9(3)23)18-21(5)15(20)13(26)12(25)8(2)22(21,30)17(28)19(29)32-18/h6,8,11-18,25-28,30H,1-5H3/t8-,11+,12+,13-,14+,15+,16+,17-,18+,20-,21-,22-/m0/s1 |
| InChI Key | QGZUZAVJOCTPSJ-DZOXXQDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O10 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,7S,8R,9S,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6c03bc70-8701-11ee-9bd9-83d1fed14c3c.jpg "2D Structure of [(1R,2R,3S,7S,8R,9S,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.04% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.90% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.11% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.90% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.83% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.50% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
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.
| Eurycoma longifolia |
| PubChem | 163003213 |
| LOTUS | LTS0250348 |
| wikiData | Q105220802 |