11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin
| Internal ID | 2c43dedc-b9eb-467e-b8ac-8e9370d85eea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | 4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one |
| SMILES (Canonical) | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(=C(C4CC(O3)OC)C)OC)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC |
| SMILES (Isomeric) | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(=C(C4CC(O3)OC)C)OC)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC |
| InChI | InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3 |
| InChI Key | HVJMGXBLFUQCGE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H44O11 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.70 |
| CHEBI:191791 |
| 11-a-O-b-D-Glucopyranosyl-16a-O-methylneoquassin |
| 4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one |
| 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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.74% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.51% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.45% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.07% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.87% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.58% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.97% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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 | 131752723 |
| LOTUS | LTS0083697 |
| wikiData | Q105034306 |