(4r,5r,6r)-4,5-Dihydroxy-3-methoxy-5-methyl-6-(phenylamino)cyclohex-2-enone
| Internal ID | 6d2f8b30-0648-44ae-a91a-65c911c3f93a |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines > Phenylalkylamines |
| IUPAC Name | (4R,5R,6R)-6-anilino-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17NO4/c1-14(18)12(15-9-6-4-3-5-7-9)10(16)8-11(19-2)13(14)17/h3-8,12-13,15,17-18H,1-2H3/t12-,13-,14+/m0/s1 |
| InChI Key | GUAACJNCCYVZCM-MELADBBJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H17NO4 |
| Molecular Weight | 263.29 g/mol |
| Exact Mass | 263.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8445 | 84.45% |
| Caco-2 | - | 0.6430 | 64.30% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6215 | 62.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.7270 | 72.70% |
| P-glycoprotein inhibitior | - | 0.8508 | 85.08% |
| P-glycoprotein substrate | - | 0.8510 | 85.10% |
| CYP3A4 substrate | + | 0.5379 | 53.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.8748 | 87.48% |
| CYP2C9 inhibition | - | 0.7746 | 77.46% |
| CYP2C19 inhibition | - | 0.6375 | 63.75% |
| CYP2D6 inhibition | - | 0.8717 | 87.17% |
| CYP1A2 inhibition | - | 0.7686 | 76.86% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.5207 | 52.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8234 | 82.34% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9722 | 97.22% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.5644 | 56.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4603 | 46.03% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6496 | 64.96% |
| skin sensitisation | - | 0.7989 | 79.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6069 | 60.69% |
| Acute Oral Toxicity (c) | III | 0.7000 | 70.00% |
| Estrogen receptor binding | + | 0.6531 | 65.31% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | - | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.9024 | 90.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8713 | 87.13% |
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 | 96.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.82% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.01% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.31% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.64% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.39% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.81% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.78% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.11% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.04% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.77% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.28% | 98.75% |
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.
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| There are no matching plants. |
| PubChem | 129830946 |
| LOTUS | LTS0178282 |
| wikiData | Q103815923 |