(1S,2S,4S,5S,7S,8S,10R,14R,18S)-4-hydroxy-16-methoxy-2,15,18-trimethyl-11-oxapentacyclo[8.7.1.02,8.05,7.014,18]octadec-15-ene-3,12,17-trione
| Internal ID | 773d74a7-e6bd-4ed9-96b5-5b3ad3c458a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,4S,5S,7S,8S,10R,14R,18S)-4-hydroxy-16-methoxy-2,15,18-trimethyl-11-oxapentacyclo[8.7.1.02,8.05,7.014,18]octadec-15-ene-3,12,17-trione |
| SMILES (Canonical) | CC1=C(C(=O)C2C3(C(CC4C2(C1CC(=O)O4)C)C5CC5C(C3=O)O)C)OC |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@H]1CC(=O)O4)C)[C@@H]5C[C@@H]5[C@@H](C3=O)O)C)OC |
| InChI | InChI=1S/C21H26O6/c1-8-11-7-14(22)27-13-6-12-9-5-10(9)15(23)19(25)21(12,3)18(20(11,13)2)16(24)17(8)26-4/h9-13,15,18,23H,5-7H2,1-4H3/t9-,10+,11+,12+,13-,15+,18+,20-,21+/m1/s1 |
| InChI Key | AGRYLGXRGJGMJJ-CSAQGXOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5S,7S,8S,10R,14R,18S)-4-hydroxy-16-methoxy-2,15,18-trimethyl-11-oxapentacyclo[8.7.1.02,8.05,7.014,18]octadec-15-ene-3,12,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0d41bf40-8633-11ee-aa48-59b68e3fcef7.jpg "2D Structure of (1S,2S,4S,5S,7S,8S,10R,14R,18S)-4-hydroxy-16-methoxy-2,15,18-trimethyl-11-oxapentacyclo[8.7.1.02,8.05,7.014,18]octadec-15-ene-3,12,17-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.69% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.96% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.00% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.24% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.30% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
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.
| Quassia amara |
| PubChem | 163009184 |
| LOTUS | LTS0044623 |
| wikiData | Q104911995 |