Fusarin H
| Internal ID | 87665efa-cd43-4444-9e64-4548c659b121 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,2S)-4-methoxycarbonyl-2-methylhex-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O4/c1-4-7(9(12)13-3)5-6(2)8(10)11/h4,6H,5H2,1-3H3,(H,10,11)/b7-4+/t6-/m0/s1 |
| InChI Key | LKVFHXGKNJOTIV-PDKRUMACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O4 |
| Molecular Weight | 186.20 g/mol |
| Exact Mass | 186.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | + | 0.5084 | 50.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9195 | 91.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9547 | 95.47% |
| CYP3A4 substrate | - | 0.6811 | 68.11% |
| CYP2C9 substrate | + | 0.8217 | 82.17% |
| CYP2D6 substrate | - | 0.9228 | 92.28% |
| CYP3A4 inhibition | - | 0.9592 | 95.92% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.9313 | 93.13% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.9400 | 94.00% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.9458 | 94.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5174 | 51.74% |
| Carcinogenicity (trinary) | Non-required | 0.6927 | 69.27% |
| Eye corrosion | - | 0.7976 | 79.76% |
| Eye irritation | + | 0.6945 | 69.45% |
| Skin irritation | - | 0.6038 | 60.38% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6371 | 63.71% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | + | 0.5662 | 56.62% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8597 | 85.97% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.6694 | 66.94% |
| Estrogen receptor binding | - | 0.9725 | 97.25% |
| Androgen receptor binding | - | 0.8948 | 89.48% |
| Thyroid receptor binding | - | 0.8642 | 86.42% |
| Glucocorticoid receptor binding | - | 0.8944 | 89.44% |
| Aromatase binding | - | 0.8568 | 85.68% |
| PPAR gamma | - | 0.8862 | 88.62% |
| Honey bee toxicity | - | 0.9087 | 90.87% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 98.82% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.31% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.84% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.07% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.43% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.75% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.63% | 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 | 163110811 |
| LOTUS | LTS0235677 |
| wikiData | Q105153301 |