Quercetin 5-glucoside
PubChem CID: 44259222
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| Compound Synonyms | Quercetin 5-glucoside, LMPK12112176 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6)O))O))))))O))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 |
| Inchi Key | QJTYCCFDQWFJHU-LQPIGNGESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | quercetin-5-glucoside, saxifragin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Quercetin 5-glucoside |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13?,15-,17+,19?,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12205887