(2S)-2-amino-4-(3,4-dihydroxy-5-methoxybenzoyl)oxybutanoic acid
| Internal ID | 70483b6c-8197-4ef9-b6d7-314ed741bd96 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | (2S)-2-amino-4-(3,4-dihydroxy-5-methoxybenzoyl)oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO7/c1-19-9-5-6(4-8(14)10(9)15)12(18)20-3-2-7(13)11(16)17/h4-5,7,14-15H,2-3,13H2,1H3,(H,16,17)/t7-/m0/s1 |
| InChI Key | DOGIWBIDAAYBPO-ZETCQYMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H15NO7 |
| Molecular Weight | 285.25 g/mol |
| Exact Mass | 285.08485182 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8546 | 85.46% |
| Caco-2 | - | 0.8771 | 87.71% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6045 | 60.45% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8366 | 83.66% |
| P-glycoprotein inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein substrate | - | 0.7308 | 73.08% |
| CYP3A4 substrate | - | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.7730 | 77.30% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.8728 | 87.28% |
| CYP2C19 inhibition | - | 0.8331 | 83.31% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | + | 0.5138 | 51.38% |
| CYP2C8 inhibition | - | 0.5763 | 57.63% |
| CYP inhibitory promiscuity | - | 0.9809 | 98.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7244 | 72.44% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.7017 | 70.17% |
| Skin irritation | - | 0.8213 | 82.13% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7394 | 73.94% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9376 | 93.76% |
| Acute Oral Toxicity (c) | III | 0.7776 | 77.76% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | - | 0.5589 | 55.89% |
| Aromatase binding | - | 0.6241 | 62.41% |
| PPAR gamma | - | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.9697 | 96.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | - | 0.7474 | 74.74% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.47% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.28% | 90.20% |
| CHEMBL3194 | P02766 | Transthyretin | 90.17% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.79% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.13% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.60% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.18% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.94% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.76% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101450523 |
| LOTUS | LTS0259416 |
| wikiData | Q104985971 |