(3R)-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid
| Internal ID | 89dd064a-b06a-4a10-b5c1-b8330912d51f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (3R)-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid |
| SMILES (Canonical) | CC=C(C)C=CC(=O)NC(C(C)C1=CC=CC=C1)C(=O)OC(C)CC(=O)O |
| SMILES (Isomeric) | C/C=C(\C)/C=C/C(=O)N[C@@H]([C@H](C)C1=CC=CC=C1)C(=O)O[C@H](C)CC(=O)O |
| InChI | InChI=1S/C21H27NO5/c1-5-14(2)11-12-18(23)22-20(16(4)17-9-7-6-8-10-17)21(26)27-15(3)13-19(24)25/h5-12,15-16,20H,13H2,1-4H3,(H,22,23)(H,24,25)/b12-11+,14-5+/t15-,16-,20+/m1/s1 |
| InChI Key | AVTHWMAILGATEZ-JURNMUSBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H27NO5 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3r-3-2s3r-2-2e4e-4-methylhexa-24-dienoylamino-3-phenylbutanoyloxybutanoic-acid.jpg "2D Structure of (3R)-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | + | 0.6616 | 66.16% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6133 | 61.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7608 | 76.08% |
| P-glycoprotein inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein substrate | - | 0.6796 | 67.96% |
| CYP3A4 substrate | + | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.7249 | 72.49% |
| CYP2C9 inhibition | - | 0.7315 | 73.15% |
| CYP2C19 inhibition | - | 0.7997 | 79.97% |
| CYP2D6 inhibition | - | 0.8360 | 83.60% |
| CYP1A2 inhibition | - | 0.8963 | 89.63% |
| CYP2C8 inhibition | - | 0.8519 | 85.19% |
| CYP inhibitory promiscuity | - | 0.7987 | 79.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6780 | 67.80% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.8591 | 85.91% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8514 | 85.14% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5104 | 51.04% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4555 | 45.55% |
| Acute Oral Toxicity (c) | III | 0.6431 | 64.31% |
| Estrogen receptor binding | + | 0.6398 | 63.98% |
| Androgen receptor binding | + | 0.5501 | 55.01% |
| Thyroid receptor binding | + | 0.5137 | 51.37% |
| Glucocorticoid receptor binding | + | 0.5727 | 57.27% |
| Aromatase binding | + | 0.6396 | 63.96% |
| PPAR gamma | - | 0.7855 | 78.55% |
| Honey bee toxicity | - | 0.7898 | 78.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8575 | 85.75% |
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 | 98.20% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.70% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.80% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.64% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.98% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.19% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.69% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.57% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.50% | 98.75% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.78% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.37% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.99% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.79% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.01% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101885533 |
| LOTUS | LTS0065101 |
| wikiData | Q104919823 |