4-[(5-Hydroxy-3-methylpent-2-enoyl)amino]butanoic acid
| Internal ID | 9771fb91-77e8-4b51-8781-6333e0a35cde |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid |
| SMILES (Canonical) | CC(=CC(=O)NCCCC(=O)O)CCO |
| SMILES (Isomeric) | CC(=CC(=O)NCCCC(=O)O)CCO |
| InChI | InChI=1S/C10H17NO4/c1-8(4-6-12)7-9(13)11-5-2-3-10(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15) |
| InChI Key | CPVSDCNZYNEHTP-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) | 86.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[(5-Hydroxy-3-methylpent-2-enoyl)amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-5-hydroxy-3-methylpent-2-enoylaminobutanoic-acid.jpg "2D Structure of 4-[(5-Hydroxy-3-methylpent-2-enoyl)amino]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8005 | 80.05% |
| Caco-2 | + | 0.7272 | 72.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6631 | 66.31% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9018 | 90.18% |
| OCT2 inhibitior | - | 0.9352 | 93.52% |
| BSEP inhibitior | - | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.7283 | 72.83% |
| CYP3A4 substrate | - | 0.5771 | 57.71% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.9495 | 94.95% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | - | 0.9529 | 95.29% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6823 | 68.23% |
| Eye corrosion | - | 0.9631 | 96.31% |
| Eye irritation | + | 0.5696 | 56.96% |
| Skin irritation | - | 0.8222 | 82.22% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5216 | 52.16% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7719 | 77.19% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.5436 | 54.36% |
| Estrogen receptor binding | - | 0.8062 | 80.62% |
| Androgen receptor binding | - | 0.6846 | 68.46% |
| Thyroid receptor binding | - | 0.6512 | 65.12% |
| Glucocorticoid receptor binding | - | 0.7426 | 74.26% |
| Aromatase binding | - | 0.7925 | 79.25% |
| PPAR gamma | - | 0.6241 | 62.41% |
| Honey bee toxicity | - | 0.9471 | 94.71% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5449 | 54.49% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.11% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85353016 |
| LOTUS | LTS0004544 |
| wikiData | Q103817936 |