3-beta-Gentiobiosylglucose
| Internal ID | b7a2f09e-657c-44f8-8705-a2b6b22a86be |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-8(22)11(25)13(27)18(33-6)34-15-9(23)5(2-20)31-16(29)14(15)28/h4-29H,1-3H2 |
| InChI Key | QNWHPAQNSLSGBO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O16 |
| Molecular Weight | 504.40 g/mol |
| Exact Mass | 504.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | -6.30 |
| Atomic LogP (AlogP) | -7.57 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| 6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyoxane-2,3,5-triol |
| 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,3,5-triol |
| RefChem:935639 |
| GlyTouCan:G80056SU |
| G80056SU |
| 3-b-Gentiobiosylglucose |
| CHEBI:175871 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.9234 | 92.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein inhibitior | - | 0.8221 | 82.21% |
| P-glycoprotein substrate | - | 0.9681 | 96.81% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| 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 | - | 0.8791 | 87.91% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8554 | 85.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8194 | 81.94% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | - | 0.6329 | 63.29% |
| Androgen receptor binding | - | 0.5946 | 59.46% |
| Thyroid receptor binding | + | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | - | 0.6940 | 69.40% |
| Aromatase binding | + | 0.8126 | 81.26% |
| PPAR gamma | - | 0.5093 | 50.93% |
| Honey bee toxicity | - | 0.7041 | 70.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 94.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.33% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.19% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.56% | 86.92% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.68% | 98.05% |
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 | 13915949 |
| LOTUS | LTS0045410 |
| wikiData | Q105224681 |