1-O-beta-D-glucopyranosyl-D-mannitol
| Internal ID | 97bcc6e8-d772-4871-9257-8d7e434d1854 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-/m1/s1 |
| InChI Key | SERLAGPUMNYUCK-ZDLXXCOVSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H24O11 |
| Molecular Weight | 344.31 g/mol |
| Exact Mass | 344.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -5.76 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| 28971-30-4 |
| (2R,3R,4R,5R)-6-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol |
| SCHEMBL154032 |
| (2R,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9488 | 94.88% |
| Caco-2 | - | 0.8854 | 88.54% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6685 | 66.85% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9589 | 95.89% |
| P-glycoprotein inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein substrate | - | 0.9579 | 95.79% |
| CYP3A4 substrate | - | 0.5530 | 55.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9779 | 97.79% |
| CYP2C9 inhibition | - | 0.9696 | 96.96% |
| CYP2C19 inhibition | - | 0.9498 | 94.98% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9662 | 96.62% |
| CYP2C8 inhibition | - | 0.9416 | 94.16% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6861 | 68.61% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.8655 | 86.55% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3703 | 37.03% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5671 | 56.71% |
| Acute Oral Toxicity (c) | IV | 0.6269 | 62.69% |
| Estrogen receptor binding | - | 0.8164 | 81.64% |
| Androgen receptor binding | - | 0.8512 | 85.12% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | - | 0.7250 | 72.50% |
| Aromatase binding | + | 0.6146 | 61.46% |
| PPAR gamma | - | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.7821 | 78.21% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.9471 | 94.71% |
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 | 93.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL3589 | P55263 | Adenosine kinase | 87.35% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.39% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.69% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10871647 |
| LOTUS | LTS0037347 |
| wikiData | Q105251456 |