(+/-)-Ethylitaconic acid
| Internal ID | 1a9d5db9-2930-446f-b259-a17da215a53b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids |
| IUPAC Name | 2-ethyl-3-methylidenebutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h5H,2-3H2,1H3,(H,8,9)(H,10,11) |
| InChI Key | JYLVYKQVUQBCBP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H10O4 |
| Molecular Weight | 158.15 g/mol |
| Exact Mass | 158.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| SCHEMBL168334 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9099 | 90.99% |
| Caco-2 | - | 0.7977 | 79.77% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7710 | 77.10% |
| OATP2B1 inhibitior | - | 0.8447 | 84.47% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | - | 0.9740 | 97.40% |
| P-glycoprotein substrate | - | 0.9720 | 97.20% |
| CYP3A4 substrate | - | 0.7693 | 76.93% |
| CYP2C9 substrate | + | 0.8295 | 82.95% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.9406 | 94.06% |
| CYP2C8 inhibition | - | 0.9817 | 98.17% |
| CYP inhibitory promiscuity | - | 0.9430 | 94.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5227 | 52.27% |
| Carcinogenicity (trinary) | Non-required | 0.6750 | 67.50% |
| Eye corrosion | + | 0.4852 | 48.52% |
| Eye irritation | + | 0.9041 | 90.41% |
| Skin irritation | + | 0.5749 | 57.49% |
| Skin corrosion | + | 0.7433 | 74.33% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7309 | 73.09% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7324 | 73.24% |
| skin sensitisation | + | 0.6446 | 64.46% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6619 | 66.19% |
| Acute Oral Toxicity (c) | III | 0.7002 | 70.02% |
| Estrogen receptor binding | - | 0.8297 | 82.97% |
| Androgen receptor binding | - | 0.8587 | 85.87% |
| Thyroid receptor binding | - | 0.8921 | 89.21% |
| Glucocorticoid receptor binding | - | 0.8406 | 84.06% |
| Aromatase binding | - | 0.8601 | 86.01% |
| PPAR gamma | - | 0.7241 | 72.41% |
| Honey bee toxicity | - | 0.9688 | 96.88% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.75% | 96.95% |
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 | 13986103 |
| LOTUS | LTS0128597 |
| wikiData | Q75069386 |