6-Hydroxyenamidin
| Internal ID | 335e3824-0b72-4744-b209-16f6089fa09f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-[[(2R)-2,3-dihydroxy-3-methylbutanoyl]amino]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13NO5/c1-8(2,14)6(12)7(13)9-4-3-5(10)11/h3-4,6,12,14H,1-2H3,(H,9,13)(H,10,11)/t6-/m0/s1 |
| InChI Key | KKRCAKVNJLLZCN-LURJTMIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H13NO5 |
| Molecular Weight | 203.19 g/mol |
| Exact Mass | 203.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5806 | 58.06% |
| Caco-2 | - | 0.7275 | 72.75% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7661 | 76.61% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9550 | 95.50% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein inhibitior | - | 0.9759 | 97.59% |
| P-glycoprotein substrate | - | 0.9271 | 92.71% |
| CYP3A4 substrate | - | 0.6025 | 60.25% |
| CYP2C9 substrate | + | 0.7942 | 79.42% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.9492 | 94.92% |
| CYP2C9 inhibition | - | 0.8622 | 86.22% |
| CYP2C19 inhibition | - | 0.9307 | 93.07% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8477 | 84.77% |
| CYP2C8 inhibition | - | 0.9469 | 94.69% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.6976 | 69.76% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.7536 | 75.36% |
| Skin irritation | - | 0.7366 | 73.66% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8487 | 84.87% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.7440 | 74.40% |
| Estrogen receptor binding | - | 0.8396 | 83.96% |
| Androgen receptor binding | - | 0.7162 | 71.62% |
| Thyroid receptor binding | - | 0.6512 | 65.12% |
| Glucocorticoid receptor binding | - | 0.6626 | 66.26% |
| Aromatase binding | - | 0.8911 | 89.11% |
| PPAR gamma | - | 0.8477 | 84.77% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.5455 | 54.55% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.38% | 85.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.55% | 92.29% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.05% | 87.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.80% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.34% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.92% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.40% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.56% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.54% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.21% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682135 |
| LOTUS | LTS0035073 |
| wikiData | Q105142325 |