Phenylacetyl 6-deoxy-alpha-L-talopyranoside
| Internal ID | 56be4b23-714e-44ab-ac95-77d4abcac91b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-phenylacetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)CC2=CC=CC=C2)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(=O)CC2=CC=CC=C2)O)O)O |
| InChI | InChI=1S/C14H18O6/c1-8-11(16)12(17)13(18)14(19-8)20-10(15)7-9-5-3-2-4-6-9/h2-6,8,11-14,16-18H,7H2,1H3/t8-,11+,12+,13+,14-/m0/s1 |
| InChI Key | HHIYFURVKQDJLD-YVUXVULOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O6 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5827 | 58.27% |
| Caco-2 | - | 0.5468 | 54.68% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7564 | 75.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.9044 | 90.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein inhibitior | - | 0.9382 | 93.82% |
| P-glycoprotein substrate | - | 0.9426 | 94.26% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.7756 | 77.56% |
| CYP2C9 inhibition | - | 0.9274 | 92.74% |
| CYP2C19 inhibition | - | 0.9272 | 92.72% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.8967 | 89.67% |
| CYP2C8 inhibition | - | 0.6975 | 69.75% |
| CYP inhibitory promiscuity | - | 0.7292 | 72.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6534 | 65.34% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.7342 | 73.42% |
| Skin irritation | - | 0.7155 | 71.55% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8457 | 84.57% |
| Micronuclear | + | 0.6118 | 61.18% |
| Hepatotoxicity | - | 0.6891 | 68.91% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7723 | 77.23% |
| Acute Oral Toxicity (c) | III | 0.7292 | 72.92% |
| Estrogen receptor binding | - | 0.6798 | 67.98% |
| Androgen receptor binding | - | 0.8434 | 84.34% |
| Thyroid receptor binding | - | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | - | 0.4944 | 49.44% |
| Aromatase binding | - | 0.6557 | 65.57% |
| PPAR gamma | - | 0.5273 | 52.73% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | - | 0.4129 | 41.29% |
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 | 96.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.02% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.05% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
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 | 16082295 |
| LOTUS | LTS0229025 |
| wikiData | Q77570040 |