propyl (2S,3R)-2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate
| Internal ID | fc9fbc21-8616-46da-a1d0-c84e5a354717 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | propyl (2S,3R)-2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate |
| SMILES (Canonical) | CCCOC(=O)C(C(C)O)NC(=O)C1=C(C(=CC=C1)NC=O)O |
| SMILES (Isomeric) | CCCOC(=O)[C@H]([C@@H](C)O)NC(=O)C1=C(C(=CC=C1)NC=O)O |
| InChI | InChI=1S/C15H20N2O6/c1-3-7-23-15(22)12(9(2)19)17-14(21)10-5-4-6-11(13(10)20)16-8-18/h4-6,8-9,12,19-20H,3,7H2,1-2H3,(H,16,18)(H,17,21)/t9-,12+/m1/s1 |
| InChI Key | RBXIBXOTLWHNSW-SKDRFNHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20N2O6 |
| Molecular Weight | 324.33 g/mol |
| Exact Mass | 324.13213636 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of propyl (2S,3R)-2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/propyl-2s3r-2-3-formamido-2-hydroxybenzoylamino-3-hydroxybutanoate.jpg "2D Structure of propyl (2S,3R)-2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5936 | 59.36% |
| Caco-2 | - | 0.6159 | 61.59% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8852 | 88.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7911 | 79.11% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8294 | 82.94% |
| P-glycoprotein inhibitior | - | 0.8357 | 83.57% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.9171 | 91.71% |
| CYP2C9 inhibition | - | 0.7917 | 79.17% |
| CYP2C19 inhibition | + | 0.5238 | 52.38% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | - | 0.7363 | 73.63% |
| CYP2C8 inhibition | - | 0.6417 | 64.17% |
| CYP inhibitory promiscuity | - | 0.8799 | 87.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7966 | 79.66% |
| Carcinogenicity (trinary) | Non-required | 0.7696 | 76.96% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.8631 | 86.31% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7483 | 74.83% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5840 | 58.40% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5913 | 59.13% |
| Acute Oral Toxicity (c) | III | 0.7447 | 74.47% |
| Estrogen receptor binding | - | 0.6376 | 63.76% |
| Androgen receptor binding | - | 0.4934 | 49.34% |
| Thyroid receptor binding | - | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | + | 0.5818 | 58.18% |
| Aromatase binding | - | 0.5158 | 51.58% |
| PPAR gamma | + | 0.5863 | 58.63% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.94% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.87% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.46% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.70% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.14% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.89% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.45% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.32% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.70% | 91.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.26% | 97.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.08% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.91% | 94.33% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.08% | 85.83% |
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 | 163112922 |
| LOTUS | LTS0265493 |
| wikiData | Q105233406 |