3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxohexanamide
| Internal ID | fe798745-a2ed-47a6-9678-f618518359fa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxohexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23NO4/c1-8(2)4-10(7-14)13-12(17)6-11(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17) |
| InChI Key | ZRECDGZPNIKORU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H23NO4 |
| Molecular Weight | 245.32 g/mol |
| Exact Mass | 245.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7726 | 77.26% |
| Caco-2 | + | 0.5122 | 51.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7630 | 76.30% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9088 | 90.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8625 | 86.25% |
| P-glycoprotein inhibitior | - | 0.9482 | 94.82% |
| P-glycoprotein substrate | + | 0.5094 | 50.94% |
| CYP3A4 substrate | - | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.8172 | 81.72% |
| CYP2C9 inhibition | - | 0.8214 | 82.14% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.8980 | 89.80% |
| CYP2C8 inhibition | - | 0.9903 | 99.03% |
| CYP inhibitory promiscuity | - | 0.9497 | 94.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.6822 | 68.22% |
| Skin irritation | - | 0.8758 | 87.58% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6890 | 68.90% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9395 | 93.95% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7608 | 76.08% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | III | 0.5772 | 57.72% |
| Estrogen receptor binding | - | 0.8719 | 87.19% |
| Androgen receptor binding | - | 0.7416 | 74.16% |
| Thyroid receptor binding | - | 0.6895 | 68.95% |
| Glucocorticoid receptor binding | + | 0.5734 | 57.34% |
| Aromatase binding | - | 0.5896 | 58.96% |
| PPAR gamma | - | 0.6607 | 66.07% |
| Honey bee toxicity | - | 0.9302 | 93.02% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8216 | 82.16% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.09% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.32% | 92.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.89% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.80% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.29% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.43% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.17% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.17% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.89% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.76% | 96.47% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.28% | 94.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.13% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.64% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.89% | 89.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.20% | 94.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.71% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.28% | 89.50% |
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 | 57509398 |
| LOTUS | LTS0183887 |
| wikiData | Q77565437 |