Salicin, 6'-acetate
| Internal ID | 00b1fab7-74da-41a4-9e4a-3de48f14edd9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O8/c1-8(17)21-7-11-12(18)13(19)14(20)15(23-11)22-10-5-3-2-4-9(10)6-16/h2-5,11-16,18-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m0/s1 |
| InChI Key | IERQJNGBILWLCY-RMEBNNNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O8 |
| Molecular Weight | 328.31 g/mol |
| Exact Mass | 328.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 19764-02-4 |
| [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate |
| DGD91P7P23 |
| UNII-DGD91P7P23 |
| DTXSID60941526 |
| 2-(Hydroxymethyl)phenyl 6-O-acetylhexopyranoside |
| beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6354 | 63.54% |
| Caco-2 | - | 0.7540 | 75.40% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7284 | 72.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8867 | 88.67% |
| P-glycoprotein inhibitior | - | 0.8781 | 87.81% |
| P-glycoprotein substrate | - | 0.9454 | 94.54% |
| CYP3A4 substrate | + | 0.5559 | 55.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.9294 | 92.94% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.8669 | 86.69% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.7106 | 71.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7265 | 72.65% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9377 | 93.77% |
| Skin irritation | - | 0.8152 | 81.52% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6337 | 63.37% |
| Micronuclear | - | 0.6508 | 65.08% |
| Hepatotoxicity | - | 0.7794 | 77.94% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4798 | 47.98% |
| Acute Oral Toxicity (c) | III | 0.7051 | 70.51% |
| Estrogen receptor binding | - | 0.6380 | 63.80% |
| Androgen receptor binding | - | 0.7959 | 79.59% |
| Thyroid receptor binding | - | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | - | 0.7160 | 71.60% |
| Aromatase binding | - | 0.7743 | 77.43% |
| PPAR gamma | - | 0.6168 | 61.68% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7497 | 74.97% |
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 | 97.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.42% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.01% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.40% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.25% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.85% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3084324 |
| LOTUS | LTS0264639 |
| wikiData | Q105111951 |