Atpenin A4
| Internal ID | b9b724f8-6920-4b0f-ba77-1db8b17da18a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-[(2S,4S,5S)-5-chloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22ClNO5/c1-7(9(3)16)6-8(2)11(18)10-12(19)13(21-4)15(22-5)17-14(10)20/h7-9H,6H2,1-5H3,(H2,17,19,20)/t7-,8-,9-/m0/s1 |
| InChI Key | LDPADGWFJFHTLH-CIUDSAMLSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H22ClNO5 |
| Molecular Weight | 331.79 g/mol |
| Exact Mass | 331.1186505 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 119509-25-0 |
| DTXSID20152479 |
| 3-[(2S,4S,5S)-5-chloro-2,4-dimethylhexanoyl]-2-hydroxy-5,6-dimethoxy-1H-pyridin-4-one |
| 3-[(2S,4S,5S)-5-chloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.5388 | 53.88% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5746 | 57.46% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein inhibitior | - | 0.7934 | 79.34% |
| P-glycoprotein substrate | - | 0.7729 | 77.29% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| CYP2C9 substrate | + | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.7588 | 75.88% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.8278 | 82.78% |
| CYP1A2 inhibition | - | 0.6771 | 67.71% |
| CYP2C8 inhibition | - | 0.8471 | 84.71% |
| CYP inhibitory promiscuity | - | 0.8346 | 83.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7517 | 75.17% |
| Carcinogenicity (trinary) | Non-required | 0.6484 | 64.84% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8420 | 84.20% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3840 | 38.40% |
| Micronuclear | + | 0.5868 | 58.68% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.6405 | 64.05% |
| Estrogen receptor binding | + | 0.6292 | 62.92% |
| Androgen receptor binding | - | 0.5229 | 52.29% |
| Thyroid receptor binding | + | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.6960 | 69.60% |
| Aromatase binding | + | 0.6849 | 68.49% |
| PPAR gamma | - | 0.5252 | 52.52% |
| Honey bee toxicity | - | 0.8546 | 85.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.36% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.95% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.27% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.11% | 97.25% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.65% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.26% | 98.59% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.25% | 87.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.13% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.08% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.88% | 93.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.63% | 92.29% |
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 | 54676867 |
| LOTUS | LTS0240600 |
| wikiData | Q76728395 |