Rha(a1-6)Glc(b)-O-EtPh(4-OH)
| Internal ID | 1bde9601-1a1c-4331-a5dc-2cfcfebaa9c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H30O11/c1-9-13(22)15(24)17(26)20(30-9)29-8-12-14(23)16(25)18(27)19(31-12)28-7-6-10-2-4-11(21)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 |
| InChI Key | GPUIKDUUKCQMNA-XXGVTNRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O11 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8874 | 88.74% |
| Caco-2 | - | 0.8176 | 81.76% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8338 | 83.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8525 | 85.25% |
| P-glycoprotein inhibitior | - | 0.8671 | 86.71% |
| P-glycoprotein substrate | - | 0.7546 | 75.46% |
| CYP3A4 substrate | + | 0.5321 | 53.21% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7903 | 79.03% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | + | 0.5968 | 59.68% |
| CYP inhibitory promiscuity | - | 0.7495 | 74.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5293 | 52.93% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | - | 0.8285 | 82.85% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4007 | 40.07% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8696 | 86.96% |
| Acute Oral Toxicity (c) | III | 0.7398 | 73.98% |
| Estrogen receptor binding | + | 0.5593 | 55.93% |
| Androgen receptor binding | - | 0.6931 | 69.31% |
| Thyroid receptor binding | + | 0.6280 | 62.80% |
| Glucocorticoid receptor binding | - | 0.5291 | 52.91% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.7984 | 79.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | - | 0.5850 | 58.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL1944 | P08473 | Neprilysin | 86.10% | 92.63% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.55% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.32% | 94.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.19% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.33% | 95.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.32% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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