3-hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanamide
| Internal ID | 01212caa-96f2-4051-96fc-eaebf1b7b0cc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23NO4/c1-4-8(2)11(7-14)13-12(17)6-10(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17) |
| InChI Key | FCGLCOKPOTZYII-UHFFFAOYSA-N |
| Popularity | 4 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 |
| RefChem:94235 |
| 3-Hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanimidate |
| CHEBI:189382 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8498 | 84.98% |
| Caco-2 | + | 0.6697 | 66.97% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7748 | 77.48% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7815 | 78.15% |
| P-glycoprotein inhibitior | - | 0.9273 | 92.73% |
| P-glycoprotein substrate | - | 0.7460 | 74.60% |
| CYP3A4 substrate | - | 0.5886 | 58.86% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.7092 | 70.92% |
| CYP2C9 inhibition | - | 0.7756 | 77.56% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.7215 | 72.15% |
| CYP1A2 inhibition | - | 0.7646 | 76.46% |
| CYP2C8 inhibition | - | 0.9845 | 98.45% |
| CYP inhibitory promiscuity | - | 0.9153 | 91.53% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7001 | 70.01% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.8859 | 88.59% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4750 | 47.50% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | III | 0.6757 | 67.57% |
| Estrogen receptor binding | - | 0.6791 | 67.91% |
| Androgen receptor binding | - | 0.7803 | 78.03% |
| Thyroid receptor binding | - | 0.6796 | 67.96% |
| Glucocorticoid receptor binding | - | 0.6555 | 65.55% |
| Aromatase binding | - | 0.7540 | 75.40% |
| PPAR gamma | - | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.9483 | 94.83% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.4625 | 46.25% |
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 | 95.81% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.47% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.36% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.30% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.19% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.05% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.73% | 99.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.99% | 89.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.23% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.62% | 91.19% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.08% | 96.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.48% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102139409 |
| LOTUS | LTS0148551 |
| wikiData | Q103818879 |