(E,2S,3S)-5-(1,3-oxazol-4-yl)pent-4-ene-2,3-diol
| Internal ID | 2534b505-56e7-4ecd-ab24-aaea0a1f587a |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles |
| IUPAC Name | (E,2S,3S)-5-(1,3-oxazol-4-yl)pent-4-ene-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11NO3/c1-6(10)8(11)3-2-7-4-12-5-9-7/h2-6,8,10-11H,1H3/b3-2+/t6-,8-/m0/s1 |
| InChI Key | OJHXOUXLAAAJPT-ZSSFWIJDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H11NO3 |
| Molecular Weight | 169.18 g/mol |
| Exact Mass | 169.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 66.50 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | + | 0.7534 | 75.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4764 | 47.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | - | 0.9770 | 97.70% |
| CYP2C9 inhibition | - | 0.7936 | 79.36% |
| CYP2C19 inhibition | - | 0.8690 | 86.90% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.7750 | 77.50% |
| CYP2C8 inhibition | - | 0.9190 | 91.90% |
| CYP inhibitory promiscuity | - | 0.7459 | 74.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4619 | 46.19% |
| Eye corrosion | - | 0.9456 | 94.56% |
| Eye irritation | - | 0.6333 | 63.33% |
| Skin irritation | - | 0.5703 | 57.03% |
| Skin corrosion | - | 0.8465 | 84.65% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8005 | 80.05% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6077 | 60.77% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.6592 | 65.92% |
| Estrogen receptor binding | - | 0.9509 | 95.09% |
| Androgen receptor binding | - | 0.9059 | 90.59% |
| Thyroid receptor binding | - | 0.7762 | 77.62% |
| Glucocorticoid receptor binding | - | 0.7507 | 75.07% |
| Aromatase binding | - | 0.8867 | 88.67% |
| PPAR gamma | - | 0.8702 | 87.02% |
| Honey bee toxicity | - | 0.9336 | 93.36% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9005 | 90.05% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.04% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.63% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.18% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.27% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.38% | 100.00% |
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 | 122231610 |
| LOTUS | LTS0178564 |
| wikiData | Q105193102 |