3-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]prop-2-enoic acid
| Internal ID | d81212a9-550f-4530-8cbc-df0a16b3cdd3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13) |
| InChI Key | HWKKTJQAKVPKTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H15NO5 |
| Molecular Weight | 217.22 g/mol |
| Exact Mass | 217.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-24-dihydroxy-33-dimethylbutanoylaminoprop-2-enoic-acid.jpg "2D Structure of 3-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.6110 | 61.10% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7831 | 78.31% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.8629 | 86.29% |
| CYP3A4 substrate | - | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.7717 | 77.17% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.8511 | 85.11% |
| CYP2C8 inhibition | - | 0.9493 | 94.93% |
| CYP inhibitory promiscuity | - | 0.8755 | 87.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8076 | 80.76% |
| Carcinogenicity (trinary) | Non-required | 0.6899 | 68.99% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8839 | 88.39% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8071 | 80.71% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6184 | 61.84% |
| Acute Oral Toxicity (c) | III | 0.6238 | 62.38% |
| Estrogen receptor binding | - | 0.8566 | 85.66% |
| Androgen receptor binding | - | 0.6914 | 69.14% |
| Thyroid receptor binding | - | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | - | 0.4869 | 48.69% |
| Aromatase binding | - | 0.7614 | 76.14% |
| PPAR gamma | - | 0.8150 | 81.50% |
| Honey bee toxicity | - | 0.9559 | 95.59% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.4446 | 44.46% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.12% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.50% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.92% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.89% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.96% | 92.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.32% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78108302 |
| LOTUS | LTS0042586 |
| wikiData | Q104168462 |