Cyanidin 4'-glucoside
PubChem CID: 73981555
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| Compound Synonyms | Cyanidin 4'-glucoside, CHEBI:175594, 2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3,5,7-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCC4CCCCC4C3)CC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCOCOcccccc6O)))c[o+]cccO)ccc6cc%10O))))O)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from okra petals (Hibiscus esculentus). Cyanidin 4'-glucoside is found in garden onion, green vegetables, and okra. |
| Scaffold Graph Node Level | C1CCC(OC2CCC(C3CCC4CCCCC4O3)CC2)OC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3,5,7-triol |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21O11+ |
| Scaffold Graph Node Bond Level | c1ccc2[o+]c(-c3ccc(OC4CCCCO4)cc3)ccc2c1 |
| Inchi Key | CSNMEDJMOXSNRZ-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Cyanidin 4'-glucoside, cyanidin 4'-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC(C)OC, c[o+]c |
| Compound Name | Cyanidin 4'-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 449.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 449.108 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 449.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthocyanins |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all