Quercetin 3-xyloside
PubChem CID: 5321278
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| Compound Synonyms | Quercetin 3-xyloside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Quercetin 3-xyloside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-xyloside can be found in a number of food items such as apple, summer grape, pear, and common grape, which makes quercetin 3-xyloside a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O11 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDCDNTVZSILEOY-WNJKXWAASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Quercetin 3-O-beta-D-xylopyranoside, Quercetin 3-O-xyloside, Quercetin 3-xyloside, Reinutrin, Reynoutrin, quercetin 3-xyloside, quercetin-3-xyloside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Quercetin 3-xyloside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 434.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.9029240838709685 |
| Inchi | InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sorbaria Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042053