Aniduquinolone B
| Internal ID | 28fe78fe-b4b6-4ff9-8be0-c8bb7fe65a72 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | CC1(CCC(O1)C(C)(C)O)C=CC2=C(C3=C(C=C2)NC(=O)C(C3(C4=CC=CC=C4)O)OC)O |
| SMILES (Isomeric) | C[C@@]1(CC[C@@H](O1)C(C)(C)O)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O |
| InChI | InChI=1S/C26H31NO6/c1-24(2,30)19-13-15-25(3,33-19)14-12-16-10-11-18-20(21(16)28)26(31,17-8-6-5-7-9-17)22(32-4)23(29)27-18/h5-12,14,19,22,28,30-31H,13,15H2,1-4H3,(H,27,29)/b14-12+/t19-,22-,25+,26+/m1/s1 |
| InChI Key | CUQIZNHWRUCSHA-ZGJPEJMKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H31NO6 |
| Molecular Weight | 453.50 g/mol |
| Exact Mass | 453.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL2431781 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9431 | 94.31% |
| Caco-2 | - | 0.7374 | 73.74% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5930 | 59.30% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | + | 0.9252 | 92.52% |
| P-glycoprotein inhibitior | + | 0.7062 | 70.62% |
| P-glycoprotein substrate | - | 0.5824 | 58.24% |
| CYP3A4 substrate | + | 0.7043 | 70.43% |
| CYP2C9 substrate | + | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.5066 | 50.66% |
| CYP2C9 inhibition | - | 0.6629 | 66.29% |
| CYP2C19 inhibition | - | 0.6419 | 64.19% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.7231 | 72.31% |
| CYP2C8 inhibition | + | 0.7887 | 78.87% |
| CYP inhibitory promiscuity | + | 0.6211 | 62.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4837 | 48.37% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5765 | 57.65% |
| skin sensitisation | - | 0.8480 | 84.80% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7765 | 77.65% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.8814 | 88.14% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | + | 0.7219 | 72.19% |
| Glucocorticoid receptor binding | + | 0.7944 | 79.44% |
| Aromatase binding | + | 0.8033 | 80.33% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9042 | 90.42% |
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 | 99.66% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.27% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.61% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.27% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.56% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.05% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.28% | 94.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.75% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.57% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.42% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.30% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.26% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.21% | 94.73% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.90% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72703461 |
| LOTUS | LTS0227992 |
| wikiData | Q77493736 |