WURCS=2.0/2,2,1/(a2112h-1b_1-5)(a2122h-1b_1-5)/1-2/a3-b1
| Internal ID | bf85f66f-d36e-4010-9c53-019a6d249b5f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10+,11-,12+/m1/s1 |
| InChI Key | QIGJYVCQYDKYDW-BCHYZRIQSA-N |
| Popularity | 0 references 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 | -4.20 |
| Atomic LogP (AlogP) | -5.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| SCHEMBL13839330 |
| CHEBI:155283 |
| beta-D-Glcp-(1->3)-beta-D-Galp |
| 3-O-beta-D-glucopyranosyl-beta-D-galactopyranose |
| beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranose |
| WURCS=2.0/2,2,1/[a2112h-1b_1-5][a2122h-1b_1-5]/1-2/a3-b1 |
| (2R,3R,4S,5S,6R)-6-(Hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.9343 | 93.43% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein substrate | - | 0.9871 | 98.71% |
| CYP3A4 substrate | - | 0.5848 | 58.48% |
| 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 | - | 0.9352 | 93.52% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9628 | 96.28% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4927 | 49.27% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| 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 | + | 0.4535 | 45.35% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | - | 0.8388 | 83.88% |
| Androgen receptor binding | - | 0.6427 | 64.27% |
| Thyroid receptor binding | + | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | - | 0.8264 | 82.64% |
| Aromatase binding | + | 0.6908 | 69.08% |
| PPAR gamma | - | 0.4941 | 49.41% |
| Honey bee toxicity | - | 0.6813 | 68.13% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 | 93.36% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.14% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.68% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.58% | 98.05% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.70% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.83% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71010344 |
| LOTUS | LTS0242114 |
| wikiData | Q105221368 |