2,3-Dihydroxy-n-benzoylserine
| Internal ID | 3a2163ca-0dc9-45c8-8395-41c4aed2fb48 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)O |
| InChI | InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17) |
| InChI Key | VDTYHTVHFIIEIL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H11NO6 |
| Molecular Weight | 241.20 g/mol |
| Exact Mass | 241.05863707 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| n-(2,3-dihydroxybenzoyl)serine |
| CHEBI:143101 |
| 2-((2,3-Dihydroxybenzoyl)amino)-3-hydroxypropanoate |
| 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate |
| 2-((2,3-Dihydroxyphenyl)formamido)-3-hydroxypropanoate |
| 2-[(2,3-Dihydroxyphenyl)formamido]-3-hydroxypropanoate |
| RefChem:81758 |
| 2-(2,3-Dihydroxybenzamido)-3-hydroxypropanoate |
| 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid |
| SCHEMBL407186 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8725 | 87.25% |
| Caco-2 | - | 0.9127 | 91.27% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4624 | 46.24% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | - | 0.9913 | 99.13% |
| P-glycoprotein substrate | - | 0.8539 | 85.39% |
| CYP3A4 substrate | - | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 0.6353 | 63.53% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.9625 | 96.25% |
| CYP2C9 inhibition | - | 0.9264 | 92.64% |
| CYP2C19 inhibition | - | 0.9476 | 94.76% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8293 | 82.93% |
| CYP2C8 inhibition | - | 0.9437 | 94.37% |
| CYP inhibitory promiscuity | - | 0.9863 | 98.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.8152 | 81.52% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | + | 0.6580 | 65.80% |
| Skin irritation | - | 0.7707 | 77.07% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9039 | 90.39% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6893 | 68.93% |
| skin sensitisation | - | 0.7928 | 79.28% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6783 | 67.83% |
| Acute Oral Toxicity (c) | III | 0.7556 | 75.56% |
| Estrogen receptor binding | - | 0.7029 | 70.29% |
| Androgen receptor binding | - | 0.5371 | 53.71% |
| Thyroid receptor binding | - | 0.6706 | 67.06% |
| Glucocorticoid receptor binding | - | 0.5637 | 56.37% |
| Aromatase binding | - | 0.8137 | 81.37% |
| PPAR gamma | + | 0.6206 | 62.06% |
| Honey bee toxicity | - | 0.9525 | 95.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5737 | 57.37% |
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 | 95.78% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.10% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.96% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.96% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.72% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.63% | 96.09% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.34% | 92.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.98% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.78% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.65% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.65% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
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 | 656417 |
| LOTUS | LTS0058486 |
| wikiData | Q77483564 |