(2S)-3-[2-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-1,2-propanediol
| Internal ID | b88ff5d5-f231-416a-9ff4-bcd70f2785d0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(2S)-2,3-dihydroxypropyl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)CC(CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C[C@@H](CO)O |
| InChI | InChI=1S/C16H24O9/c1-23-11-5-10(3-2-8(11)4-9(19)6-17)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,5,9,12-22H,4,6-7H2,1H3/t9-,12+,13+,14-,15+,16+/m0/s1 |
| InChI Key | VXXKDWBEVHGANN-PQZGBVCXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O9 |
| Molecular Weight | 360.36 g/mol |
| Exact Mass | 360.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[2-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-1,2-propanediol](https://plantaedb.com/storage/docs/compounds/2023/07/2s-3-2-methoxy-4-beta-d-glucopyranosyloxyphenyl-12-propanediol.jpg "2D Structure of (2S)-3-[2-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-1,2-propanediol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8096 | 80.96% |
| Caco-2 | - | 0.8411 | 84.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5512 | 55.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7724 | 77.24% |
| P-glycoprotein inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | + | 0.5123 | 51.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7653 | 76.53% |
| CYP3A4 inhibition | - | 0.9185 | 91.85% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.9237 | 92.37% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.8795 | 87.95% |
| CYP2C8 inhibition | - | 0.6962 | 69.62% |
| CYP inhibitory promiscuity | - | 0.8165 | 81.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6578 | 65.78% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.8167 | 81.67% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8346 | 83.46% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7693 | 76.93% |
| Acute Oral Toxicity (c) | III | 0.7832 | 78.32% |
| Estrogen receptor binding | - | 0.5263 | 52.63% |
| Androgen receptor binding | - | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.5343 | 53.43% |
| Glucocorticoid receptor binding | - | 0.5231 | 52.31% |
| Aromatase binding | - | 0.5270 | 52.70% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.8005 | 80.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7299 | 72.99% |
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 | 98.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.37% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.76% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.38% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.10% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.03% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.08% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.26% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
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