(2S,6R,7R,9R,13R,17S)-11-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
| Internal ID | b9fb3694-06ed-44e4-9d07-ec2f16938547 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (2S,6R,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| SMILES (Canonical) | CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC |
| SMILES (Isomeric) | C[C@H]1C=C(C(=O)[C@]2([C@@H]1C[C@@H]3[C@@]4(C2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC |
| InChI | InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13-,15+,16?,19?,21+,22-/m0/s1 |
| InChI Key | BDQNCUODBJZKIY-MPYVAXHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.20 |
| DTXSID30878618 |
| 76-77-7 |
| (2S,6R,7R,9R,13R,17S)-11-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
![2D Structure of (2S,6R,7R,9R,13R,17S)-11-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0ecaaad0-8626-11ee-85f6-37606aae2bd3.jpg "2D Structure of (2S,6R,7R,9R,13R,17S)-11-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.69% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.07% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.04% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.58% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.17% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.76% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
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.
| Picrasma javanica |
| Picrasma quassioides |
| Quassia amara |
| PubChem | 20054979 |
| LOTUS | LTS0072972 |
| wikiData | Q104391551 |