Methyl 4-(3,4-dihydroxybenzamido)butanoate
| Internal ID | 7734bb33-53e2-4d56-ae9f-c648c25f92a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | methyl 4-[(3,4-dihydroxybenzoyl)amino]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO5/c1-18-11(16)3-2-6-13-12(17)8-4-5-9(14)10(15)7-8/h4-5,7,14-15H,2-3,6H2,1H3,(H,13,17) |
| InChI Key | NCUSLXOBXZICBK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H15NO5 |
| Molecular Weight | 253.25 g/mol |
| Exact Mass | 253.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9081 | 90.81% |
| Caco-2 | - | 0.6620 | 66.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7633 | 76.33% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.5467 | 54.67% |
| CYP3A4 substrate | - | 0.5944 | 59.44% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8158 | 81.58% |
| CYP3A4 inhibition | - | 0.8830 | 88.30% |
| CYP2C9 inhibition | - | 0.8015 | 80.15% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.8212 | 82.12% |
| CYP2C8 inhibition | - | 0.6677 | 66.77% |
| CYP inhibitory promiscuity | - | 0.9834 | 98.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7421 | 74.21% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.7137 | 71.37% |
| Skin irritation | - | 0.7227 | 72.27% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6783 | 67.83% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6099 | 60.99% |
| skin sensitisation | - | 0.8875 | 88.75% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7545 | 75.45% |
| Acute Oral Toxicity (c) | III | 0.7224 | 72.24% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | - | 0.5989 | 59.89% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | - | 0.7408 | 74.08% |
| Aromatase binding | - | 0.5177 | 51.77% |
| PPAR gamma | - | 0.5898 | 58.98% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5935 | 59.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.47% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.72% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.03% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.88% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.10% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.75% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.15% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.40% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.45% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102218164 |
| LOTUS | LTS0037576 |
| wikiData | Q77370482 |