(3,4,5-Trihydroxy-6-methyloxan-2-yl) 4-(methylamino)benzoate
| Internal ID | 2ab6fdac-6cc8-4fe9-96b3-fc5a25eb0c29 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (3,4,5-trihydroxy-6-methyloxan-2-yl) 4-(methylamino)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-3-5-9(15-2)6-4-8/h3-7,10-12,14-18H,1-2H3 |
| InChI Key | QTQDEWDRPTZMDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H19NO6 |
| Molecular Weight | 297.30 g/mol |
| Exact Mass | 297.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7004 | 70.04% |
| Caco-2 | - | 0.6459 | 64.59% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3700 | 37.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein substrate | - | 0.8870 | 88.70% |
| CYP3A4 substrate | + | 0.5125 | 51.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | - | 0.7871 | 78.71% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.7912 | 79.12% |
| CYP2D6 inhibition | - | 0.8579 | 85.79% |
| CYP1A2 inhibition | - | 0.9055 | 90.55% |
| CYP2C8 inhibition | + | 0.4473 | 44.73% |
| CYP inhibitory promiscuity | - | 0.6478 | 64.78% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8637 | 86.37% |
| Skin irritation | - | 0.8043 | 80.43% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7960 | 79.60% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9162 | 91.62% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8156 | 81.56% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | - | 0.5502 | 55.02% |
| Androgen receptor binding | - | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.5700 | 57.00% |
| Glucocorticoid receptor binding | - | 0.5286 | 52.86% |
| Aromatase binding | + | 0.5423 | 54.23% |
| PPAR gamma | - | 0.5906 | 59.06% |
| Honey bee toxicity | - | 0.9159 | 91.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | - | 0.4633 | 46.33% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.82% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.92% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.20% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.55% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.48% | 91.11% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.98% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.76% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.70% | 83.00% |
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| PubChem | 78097912 |
| LOTUS | LTS0134350 |
| wikiData | Q104196188 |