(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
| Internal ID | 653f9587-cc5e-4069-9363-38fbd37e637f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione |
| SMILES (Canonical) | CC1=C(C(=O)C2C3(C(CC=C(C3=O)OC)CC4C2(C1CC(=O)O4)C)C)OC |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@H]2[C@@]3([C@H](CC=C(C3=O)OC)C[C@@H]4[C@]2([C@H]1CC(=O)O4)C)C)OC |
| InChI | InChI=1S/C21H26O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14,18H,6,8-9H2,1-5H3/t11-,12+,14-,18-,20+,21-/m1/s1 |
| InChI Key | ZRGIAGBDZMYYNK-XBCCEOHPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8c5cb8c0-8584-11ee-8a37-278aa7e39c29.jpg "2D Structure of (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.24% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.55% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.00% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.48% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.10% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.99% | 97.21% |
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 |
| PubChem | 21630030 |
| LOTUS | LTS0205386 |
| wikiData | Q105381956 |