Xyloglucan Heptasaccharide
| Internal ID | 72527cf9-e98d-48e3-a608-7d6b6c9946e4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 5-[5-[3,4-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)O)COC7C(C(C(CO7)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)O)COC7C(C(C(CO7)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C39H66O33/c40-1-11-30(20(49)23(52)33(59)66-11)70-38-28(57)21(50)32(14(68-38)7-65-36-26(55)17(46)10(43)4-62-36)72-39-29(58)22(51)31(13(69-39)6-64-35-25(54)16(45)9(42)3-61-35)71-37-27(56)19(48)18(47)12(67-37)5-63-34-24(53)15(44)8(41)2-60-34/h8-59H,1-7H2 |
| InChI Key | PZUPAGRIHCRVKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H66O33 |
| Molecular Weight | 1062.90 g/mol |
| Exact Mass | 1062.3486345 g/mol |
| Topological Polar Surface Area (TPSA) | 525.00 Ų |
| XlogP | -14.20 |
| Atomic LogP (AlogP) | -14.36 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 16 |
| RefChem:1039359 |
| G91996RA |
| Xyloglucan Heptasaccharide |
| Heptasaccharide |
| XXXG |
| 5-[5-[3,4-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
| Heptasaccharide Glc?Xyl? |
| SCHEMBL18055670 |
| DTXSID90659925 |
| PZUPAGRIHCRVKN-UHFFFAOYSA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9578 | 95.78% |
| Caco-2 | - | 0.8764 | 87.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6887 | 68.87% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6071 | 60.71% |
| P-glycoprotein inhibitior | + | 0.6531 | 65.31% |
| P-glycoprotein substrate | - | 0.9040 | 90.40% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9703 | 97.03% |
| CYP2C9 inhibition | - | 0.9610 | 96.10% |
| CYP2C19 inhibition | - | 0.9325 | 93.25% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.9629 | 96.29% |
| CYP2C8 inhibition | - | 0.8494 | 84.94% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7239 | 72.39% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.8898 | 88.98% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8125 | 81.25% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.9460 | 94.60% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8949 | 89.49% |
| Acute Oral Toxicity (c) | IV | 0.5685 | 56.85% |
| Estrogen receptor binding | + | 0.7604 | 76.04% |
| Androgen receptor binding | + | 0.5200 | 52.00% |
| Thyroid receptor binding | - | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | - | 0.7076 | 70.76% |
| Aromatase binding | + | 0.5822 | 58.22% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.6185 | 61.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8538 | 85.38% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.87% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.76% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.41% | 83.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.91% | 97.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.62% | 95.83% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.50% | 80.33% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.04% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.83% | 95.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.82% | 92.32% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.18% | 97.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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