4-Hydroxybenzoyl 6-Deoxy-alpha-L-talopyranoside
| Internal ID | 7b052cfe-2c74-4f22-b65d-02d168dfa647 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [(4S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=CC=C(C=C2)O)O)O)O |
| SMILES (Isomeric) | CC1C([C@@H](C(C(O1)OC(=O)C2=CC=C(C=C2)O)O)O)O |
| InChI | InChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-2-4-8(14)5-3-7/h2-6,9-11,13-17H,1H3/t6?,9?,10-,11?,13?/m0/s1 |
| InChI Key | GDBUPEWJRQHTCI-KQGNXINPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O7 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| [(4S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 4-hydroxybenzoate |
| ((4S)-3,4,5-trihydroxy-6-methyloxan-2-yl) 4-hydroxybenzoate |
| RefChem:99278 |
| CHEBI:197901 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6456 | 64.56% |
| Caco-2 | - | 0.5508 | 55.08% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7265 | 72.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9822 | 98.22% |
| P-glycoprotein inhibitior | - | 0.9375 | 93.75% |
| P-glycoprotein substrate | - | 0.9062 | 90.62% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6030 | 60.30% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| CYP3A4 inhibition | - | 0.7204 | 72.04% |
| CYP2C9 inhibition | - | 0.9398 | 93.98% |
| CYP2C19 inhibition | - | 0.9530 | 95.30% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.7664 | 76.64% |
| CYP2C8 inhibition | + | 0.6529 | 65.29% |
| CYP inhibitory promiscuity | - | 0.6196 | 61.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9618 | 96.18% |
| Eye irritation | - | 0.5646 | 56.46% |
| Skin irritation | - | 0.5623 | 56.23% |
| Skin corrosion | - | 0.8908 | 89.08% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8573 | 85.73% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6697 | 66.97% |
| Acute Oral Toxicity (c) | III | 0.8159 | 81.59% |
| Estrogen receptor binding | - | 0.6968 | 69.68% |
| Androgen receptor binding | - | 0.6919 | 69.19% |
| Thyroid receptor binding | - | 0.4911 | 49.11% |
| Glucocorticoid receptor binding | - | 0.5245 | 52.45% |
| Aromatase binding | - | 0.6097 | 60.97% |
| PPAR gamma | - | 0.6553 | 65.53% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.8228 | 82.28% |
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 | 95.96% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.92% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.70% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.18% | 85.31% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 81.64% | 93.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.24% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.02% | 94.00% |
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 | 139583201 |
| LOTUS | LTS0087225 |
| wikiData | Q75056994 |