Gal(a1-6)Glc(b1-2b)Fruf
| Internal ID | 6fff4061-35c8-4a36-a35a-cd2b6f8f69c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)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)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17+,18+/m1/s1 |
| InChI Key | MUPFEKGTMRGPLJ-FWIJRCLISA-N |
| Popularity | 0 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 | -5.80 |
| Atomic LogP (AlogP) | -7.57 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9685 | 96.85% |
| Caco-2 | - | 0.9373 | 93.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | - | 0.7786 | 77.86% |
| P-glycoprotein substrate | - | 0.9446 | 94.46% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.8373 | 83.73% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | - | 0.8004 | 80.04% |
| CYP inhibitory promiscuity | - | 0.8369 | 83.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | - | 0.8917 | 89.17% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7526 | 75.26% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.9500 | 95.00% |
| skin sensitisation | - | 0.9425 | 94.25% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | IV | 0.5888 | 58.88% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | - | 0.5471 | 54.71% |
| Aromatase binding | + | 0.8503 | 85.03% |
| PPAR gamma | + | 0.5354 | 53.54% |
| Honey bee toxicity | - | 0.7051 | 70.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | - | 0.7319 | 73.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A |
16 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.45% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.21% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.19% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.65% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.41% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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