(1S,2S)-1-(4-Methoxyphenyl)-2-(beta-D-glucopyranosyloxy)-1-propanol
| Internal ID | bd1c621b-980c-432a-8b01-047b6a61f712 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C(C1=CC=C(C=C1)OC)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11+,12+,13+,14-,15+,16+/m0/s1 |
| InChI Key | JYWSARFDLXXOHT-QMTLHMFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O8 |
| Molecular Weight | 344.36 g/mol |
| Exact Mass | 344.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8394 | 83.94% |
| Caco-2 | - | 0.8089 | 80.89% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6685 | 66.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9596 | 95.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | - | 0.9025 | 90.25% |
| P-glycoprotein substrate | - | 0.8302 | 83.02% |
| CYP3A4 substrate | - | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.8532 | 85.32% |
| CYP2C9 inhibition | - | 0.9056 | 90.56% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.9186 | 91.86% |
| CYP2C8 inhibition | - | 0.9386 | 93.86% |
| CYP inhibitory promiscuity | - | 0.7208 | 72.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6937 | 69.37% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.8540 | 85.40% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5197 | 51.97% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | - | 0.7585 | 75.85% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8200 | 82.00% |
| Acute Oral Toxicity (c) | III | 0.7964 | 79.64% |
| Estrogen receptor binding | - | 0.6908 | 69.08% |
| Androgen receptor binding | - | 0.6027 | 60.27% |
| Thyroid receptor binding | + | 0.6222 | 62.22% |
| Glucocorticoid receptor binding | - | 0.5663 | 56.63% |
| Aromatase binding | - | 0.5323 | 53.23% |
| PPAR gamma | - | 0.6538 | 65.38% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6378 | 63.78% |
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 | 98.41% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.64% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.84% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.57% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.41% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.57% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.30% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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