22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B
| Internal ID | 1caee8ce-7006-43a4-bd55-9ceba7edafb7 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | [(1R,2R,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl] (2S)-3-methyl-2-(methylamino)butanoate |
| SMILES (Canonical) | CC1CC(CCC1OC(=O)C(C(C)C)NC)(C)C=CC2=C(C3=C(C=C2)NC(=O)C(C3(C4=CC=CC=C4)O)OC)O |
| SMILES (Isomeric) | C[C@@H]1C[C@](CC[C@H]1OC(=O)[C@H](C(C)C)NC)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O |
| InChI | InChI=1S/C32H42N2O6/c1-19(2)26(33-5)30(37)40-24-15-17-31(4,18-20(24)3)16-14-21-12-13-23-25(27(21)35)32(38,22-10-8-7-9-11-22)28(39-6)29(36)34-23/h7-14,16,19-20,24,26,28,33,35,38H,15,17-18H2,1-6H3,(H,34,36)/b16-14+/t20-,24-,26+,28-,31-,32+/m1/s1 |
| InChI Key | HXDOHVMCRWLYFS-XCNYLRODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42N2O6 |
| Molecular Weight | 550.70 g/mol |
| Exact Mass | 550.30428706 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 4.90 |
| 22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B |
| 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 | 99.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.04% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.90% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.67% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.40% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.65% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.77% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.50% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.99% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.98% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 87.85% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.09% | 95.50% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 85.61% | 81.29% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.24% | 91.07% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.24% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.71% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.60% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.26% | 85.30% |
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.
| There are no matching plants. |
| PubChem | 101893728 |
| LOTUS | LTS0169443 |
| wikiData | Q105034938 |