(2R,3R)-3-[(4R,5R)-2-(5-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxypropanamide
| Internal ID | 027ba7df-a58f-4965-a868-89343b7c2714 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Chlorophenols > P-chlorophenols |
| IUPAC Name | (2R,3R)-3-[(4R,5R)-2-(5-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxypropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21ClN2O7/c1-7-12(13(23)14(24)15(25)18-9(5-20)6-21)19-16(26-7)10-4-8(17)2-3-11(10)22/h2-4,7,9,12-14,20-24H,5-6H2,1H3,(H,18,25)/t7-,12+,13-,14-/m1/s1 |
| InChI Key | DQWZJXAZNNVHLN-DUDQEUOJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21ClN2O7 |
| Molecular Weight | 388.80 g/mol |
| Exact Mass | 388.1037287 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-3-[(4R,5R)-2-(5-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxypropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/4cfc1380-859c-11ee-87ef-2fe0b0918ceb.jpg "2D Structure of (2R,3R)-3-[(4R,5R)-2-(5-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxypropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9433 | 94.33% |
| Caco-2 | - | 0.8455 | 84.55% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6234 | 62.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6959 | 69.59% |
| P-glycoprotein inhibitior | - | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.5985 | 59.85% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | - | 0.7667 | 76.67% |
| CYP2C19 inhibition | - | 0.7383 | 73.83% |
| CYP2D6 inhibition | - | 0.8150 | 81.50% |
| CYP1A2 inhibition | - | 0.5908 | 59.08% |
| CYP2C8 inhibition | - | 0.6901 | 69.01% |
| CYP inhibitory promiscuity | - | 0.6506 | 65.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6294 | 62.94% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.6241 | 62.41% |
| skin sensitisation | - | 0.7918 | 79.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7009 | 70.09% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.7390 | 73.90% |
| Androgen receptor binding | + | 0.5628 | 56.28% |
| Thyroid receptor binding | + | 0.6414 | 64.14% |
| Glucocorticoid receptor binding | + | 0.5457 | 54.57% |
| Aromatase binding | + | 0.5640 | 56.40% |
| PPAR gamma | + | 0.5764 | 57.64% |
| Honey bee toxicity | - | 0.9129 | 91.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6405 | 64.05% |
| Fish aquatic toxicity | - | 0.6644 | 66.44% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.35% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.12% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.92% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.83% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.49% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.43% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.17% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.28% | 98.05% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.76% | 92.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.64% | 85.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.64% | 96.09% |
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 | 146683269 |
| LOTUS | LTS0088073 |
| wikiData | Q104987242 |