2-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol chloride
PubChem CID: 12303220
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| Compound Synonyms | Cyanidin 3-glucoside, Kuromanin chloride, 27214-71-7, Asterin, Cyanidin 3-O-glucoside, cyanidin-3-o-glucoside chloride, Idaein, 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, Chrysanthemin, 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol chloride, Chrysontemin, Cyanidin 3-O-glucoside chloride, Cyanidin galactoside, Cyanindin-3-Gal, Idaein, Ideain, Ideanin, CHEBI:189578, BCP28559, AKOS015968430, DB-047185, DB-055456, Chrysontemin, Cyanidin 3-O-glucoside chloride |
|---|---|
| Ghose Rule | False |
| 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(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCOCOccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CCC6O))O))O.[Cl-] |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21ClO11 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Inchi Key | YTMNONATNXDQJF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cyanidin 3-glucoside, cyanidin-3-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cOC(C)OC, c[o+]c |
| Compound Name | 2-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol chloride |
| Exact Mass | 484.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.077 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.8 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8, /h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26), 1H |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O.[Cl-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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