2-Hydroxy-2-(hydroxyphosphonoylmethyl)butanedioic acid
| Internal ID | 1b108442-0bd7-42b6-84f4-8e7009c31ba9 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Short-chain hydroxy acids and derivatives |
| IUPAC Name | 2-hydroxy-2-(hydroxyphosphonoylmethyl)butanedioic acid |
| SMILES (Canonical) | C(C(=O)O)C(CP(=O)O)(C(=O)O)O |
| SMILES (Isomeric) | C(C(=O)O)C(CP(=O)O)(C(=O)O)O |
| InChI | InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12) |
| InChI Key | ZKRDXWTUWPUWEG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H9O7P |
| Molecular Weight | 212.09 g/mol |
| Exact Mass | 212.00858962 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -1.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9135 | 91.35% |
| Caco-2 | - | 0.8994 | 89.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7661 | 76.61% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9743 | 97.43% |
| CYP3A4 substrate | - | 0.7049 | 70.49% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.9048 | 90.48% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.8813 | 88.13% |
| CYP2C8 inhibition | - | 0.9752 | 97.52% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6930 | 69.30% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.7992 | 79.92% |
| Eye irritation | + | 0.8271 | 82.71% |
| Skin irritation | - | 0.7223 | 72.23% |
| Skin corrosion | - | 0.8167 | 81.67% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6543 | 65.43% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6928 | 69.28% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | - | 0.8592 | 85.92% |
| Androgen receptor binding | - | 0.7473 | 74.73% |
| Thyroid receptor binding | - | 0.7613 | 76.13% |
| Glucocorticoid receptor binding | - | 0.5865 | 58.65% |
| Aromatase binding | - | 0.6825 | 68.25% |
| PPAR gamma | - | 0.7071 | 70.71% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8650 | 86.50% |
| Fish aquatic toxicity | - | 0.7673 | 76.73% |
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 | 99.48% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 81.06% | 93.00% |
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 | 125278 |
| LOTUS | LTS0024694 |
| wikiData | Q27155335 |