(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-trione
| Internal ID | dcc816fb-a9de-4914-8a97-867f373c074b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-trione |
| SMILES (Canonical) | CC1CC(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(=O)O3)C)O)C)C)OC |
| 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)O)C)C)OC |
| InChI | InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h9-14,17-18,24H,6-8H2,1-5H3/t9-,10-,11+,12+,13+,14-,17-,18+,20-,21+/m1/s1 |
| InChI Key | WLPFNLLPJCMFPA-TVSULTIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/bd6531f0-860a-11ee-8d50-9f54e7740d27.jpg "2D Structure of (1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.93% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.02% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.02% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.90% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.23% | 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.
| Picrasma quassioides |
| PubChem | 163193870 |
| LOTUS | LTS0162955 |
| wikiData | Q105308138 |