2-[Hydroxy(oxonio)phosphoryl]oxyprop-2-enoate
| Internal ID | 40aa4421-72a0-4b65-973e-ec902e5536d8 |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters |
| IUPAC Name | 2-[hydroxy(oxonio)phosphoryl]oxyprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) |
| InChI Key | DTBNBXWJWCWCIK-UHFFFAOYSA-N |
| Popularity | 51 references in papers |
| Molecular Formula | C3H5O6P |
| Molecular Weight | 168.04 g/mol |
| Exact Mass | 167.98237487 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[Hydroxy(oxonio)phosphoryl]oxyprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/2-hydroxyoxoniophosphoryloxyprop-2-enoate.jpg "2D Structure of 2-[Hydroxy(oxonio)phosphoryl]oxyprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8417 | 84.17% |
| Caco-2 | - | 0.7996 | 79.96% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9638 | 96.38% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein substrate | - | 0.9824 | 98.24% |
| CYP3A4 substrate | - | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 0.8145 | 81.45% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.9402 | 94.02% |
| CYP2C9 inhibition | - | 0.8508 | 85.08% |
| CYP2C19 inhibition | - | 0.8166 | 81.66% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.8584 | 85.84% |
| CYP2C8 inhibition | - | 0.9728 | 97.28% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5846 | 58.46% |
| Carcinogenicity (trinary) | Non-required | 0.5899 | 58.99% |
| Eye corrosion | + | 0.4845 | 48.45% |
| Eye irritation | - | 0.5993 | 59.93% |
| Skin irritation | - | 0.5989 | 59.89% |
| Skin corrosion | - | 0.6023 | 60.23% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8405 | 84.05% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6085 | 60.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7183 | 71.83% |
| Acute Oral Toxicity (c) | III | 0.5591 | 55.91% |
| Estrogen receptor binding | - | 0.8090 | 80.90% |
| Androgen receptor binding | - | 0.8660 | 86.60% |
| Thyroid receptor binding | - | 0.7757 | 77.57% |
| Glucocorticoid receptor binding | - | 0.8923 | 89.23% |
| Aromatase binding | - | 0.6799 | 67.99% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.5000 | 50.00% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.24% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.66% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
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 | 59658623 |
| NPASS | NPC116125 |
| ChEMBL | CHEMBL1235228 |