3-hydroxy-N-(2-oxooxolan-3-yl)hexanamide
| Internal ID | 3e3798a5-e43e-4f2b-9d80-677f66383858 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 3-hydroxy-N-(2-oxooxolan-3-yl)hexanamide |
| SMILES (Canonical) | CCCC(CC(=O)NC1CCOC1=O)O |
| SMILES (Isomeric) | CCCC(CC(=O)NC1CCOC1=O)O |
| InChI | InChI=1S/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13) |
| InChI Key | CRCIHGGZGGATGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17NO4 |
| Molecular Weight | 215.25 g/mol |
| Exact Mass | 215.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 161234-45-3 |
| 3-hydroxy-C6-homoserine lactone |
| 3-Hydroxy-hexanoyl-DL-homoserine lactone |
| SCHEMBL15930077 |
| CHEBI:177976 |
| MFCD31010410 |
| N-(3-hydroxy-pentanoyl)-homoserine lactone |
| 3-Hydroxy-N-(2-oxotetrahydrofuran-3-yl)hexanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6606 | 66.06% |
| Caco-2 | - | 0.5297 | 52.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7169 | 71.69% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.6686 | 66.86% |
| CYP3A4 substrate | - | 0.5216 | 52.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.9593 | 95.93% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.9212 | 92.12% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.9227 | 92.27% |
| CYP2C8 inhibition | - | 0.9655 | 96.55% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.6690 | 66.90% |
| Skin irritation | - | 0.7931 | 79.31% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4767 | 47.67% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9091 | 90.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6612 | 66.12% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | - | 0.7451 | 74.51% |
| Androgen receptor binding | - | 0.6717 | 67.17% |
| Thyroid receptor binding | - | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | - | 0.5166 | 51.66% |
| Aromatase binding | - | 0.8214 | 82.14% |
| PPAR gamma | - | 0.6899 | 68.99% |
| Honey bee toxicity | - | 0.9604 | 96.04% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3683 | 36.83% |
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 | 96.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.62% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.95% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.02% | 96.47% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.80% | 96.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.19% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.88% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.13% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11579405 |
| LOTUS | LTS0193058 |
| wikiData | Q103817965 |