(1S,2R,6R,7R,9R,13R,14R,16R,17S)-6,16-dihydroxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
| Internal ID | b56e4684-7db4-43d9-b1f5-30a3b36f260f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2R,6R,7R,9R,13R,14R,16R,17S)-6,16-dihydroxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| SMILES (Canonical) | CC1(CC(C2C3(C(CC4C2(C1CC(=O)O4)C)C(C=CC3=O)(C)O)C)O)C(=O)C5CC(=O)OC5 |
| SMILES (Isomeric) | C[C@]1(C[C@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@H]1CC(=O)O4)C)[C@](C=CC3=O)(C)O)C)O)C(=O)[C@@H]5CC(=O)OC5 |
| InChI | InChI=1S/C25H32O8/c1-22(21(30)12-7-18(28)32-11-12)10-13(26)20-24(3)15(23(2,31)6-5-16(24)27)8-17-25(20,4)14(22)9-19(29)33-17/h5-6,12-15,17,20,26,31H,7-11H2,1-4H3/t12-,13-,14+,15+,17-,20-,22-,23-,24-,25-/m1/s1 |
| InChI Key | HRFCUWQYQINDAG-UOPTXHMZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O8 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6R,7R,9R,13R,14R,16R,17S)-6,16-dihydroxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/81497210-86be-11ee-b17c-a1111c32a4c9.jpg "2D Structure of (1S,2R,6R,7R,9R,13R,14R,16R,17S)-6,16-dihydroxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione")
| 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 | 99.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.55% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.79% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.78% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.24% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
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.
| Quassia undulata |
| PubChem | 14543556 |
| LOTUS | LTS0065067 |
| wikiData | Q105032635 |