beta-D-glucosyl-(1->4)-alpha-D-mannose
| Internal ID | 7c856814-114c-4523-85df-4ff4c15866ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O |
| InChI | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1 |
| InChI Key | GUBGYTABKSRVRQ-GYTUWWIQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H22O11 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -5.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| 4-O-beta-D-glucopyranosyl-alpha-D-mannopyranose |
| beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose |
| CHEBI:47934 |
| Q27120859 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.9398 | 93.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein substrate | - | 0.9852 | 98.52% |
| CYP3A4 substrate | - | 0.5604 | 56.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9645 | 96.45% |
| CYP2C9 inhibition | - | 0.9376 | 93.76% |
| CYP2C19 inhibition | - | 0.9083 | 90.83% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.9610 | 96.10% |
| CYP2C8 inhibition | - | 0.9339 | 93.39% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4656 | 46.56% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9875 | 98.75% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7285 | 72.85% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | - | 0.8682 | 86.82% |
| Androgen receptor binding | - | 0.5844 | 58.44% |
| Thyroid receptor binding | + | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | - | 0.8031 | 80.31% |
| Aromatase binding | + | 0.7025 | 70.25% |
| PPAR gamma | + | 0.5186 | 51.86% |
| Honey bee toxicity | - | 0.5458 | 54.58% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8800 | 88.00% |
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 | 91.52% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.27% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.41% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.28% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.32% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 85.21% | 98.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.94% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 23657860 |
| NPASS | NPC265007 |
| LOTUS | LTS0263502 |
| wikiData | Q27120859 |