Itatartaric acid
| Internal ID | 68c2790b-1603-4739-8059-310dd0a26641 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | 2-hydroxy-2-(hydroxymethyl)butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H8O6/c6-2-5(11,4(9)10)1-3(7)8/h6,11H,1-2H2,(H,7,8)(H,9,10) |
| InChI Key | QKDVEGVVCQTJPD-UHFFFAOYSA-N |
| Popularity | 23 references in papers |
| Molecular Formula | C5H8O6 |
| Molecular Weight | 164.11 g/mol |
| Exact Mass | 164.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| SCHEMBL723949 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6989 | 69.89% |
| Caco-2 | - | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7511 | 75.11% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9874 | 98.74% |
| CYP3A4 substrate | - | 0.7486 | 74.86% |
| CYP2C9 substrate | + | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8855 | 88.55% |
| CYP2C9 inhibition | - | 0.9231 | 92.31% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.9015 | 90.15% |
| CYP2C8 inhibition | - | 0.9884 | 98.84% |
| CYP inhibitory promiscuity | - | 0.9867 | 98.67% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.7633 | 76.33% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | + | 0.8329 | 83.29% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7374 | 73.74% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9235 | 92.35% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5867 | 58.67% |
| Acute Oral Toxicity (c) | III | 0.5254 | 52.54% |
| Estrogen receptor binding | - | 0.9006 | 90.06% |
| Androgen receptor binding | - | 0.8065 | 80.65% |
| Thyroid receptor binding | - | 0.8501 | 85.01% |
| Glucocorticoid receptor binding | - | 0.8145 | 81.45% |
| Aromatase binding | - | 0.7469 | 74.69% |
| PPAR gamma | - | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.9524 | 95.24% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.8851 | 88.51% |
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 | 93.00% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.18% | 99.17% |
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 | 21863489 |
| LOTUS | LTS0055430 |
| wikiData | Q105223033 |