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3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride

PubChem CID: 159514

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Compound Synonyms 132-37-6, Paeonin, Peonin chloride, peonidin 3,5-diglucoside, Peonidin-3,5-O-diglucoside chloride, 1-Benzopyrylium, 3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride (1:1), PEONIN CHLORIDE(SH), 1-Benzopyrylium, 3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride, PEONIDIN-3,5-DIGLUCOSIDE CHLORIDE, EINECS 205-060-3, 3HB6WXH7ZH, Peonidine 3,5-diglucoside chloride, HY-N8408, AKOS030573632, FP65437, FS-7433, CS-0144112, NS00042000, 4',7-Dihydroxy-3,5-di-beta-glucosido-3'-methoxyflavylium chloride, (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE, 7-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,5-BIS({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})-1??-CHROMEN-1-YLIUM CHLORIDE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 249.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1
Np Classifier Class Anthocyanidins
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]
Heavy Atom Count 45.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 915.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-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 C28H33ClO16
Scaffold Graph Node Bond Level c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1
Inchi Key NLSMPWTZYGSAEU-CYUNEVMDSA-N
Silicos It Class Soluble
Rotatable Bond Count 8.0
Synonyms paeonin
Esol Class Soluble
Functional Groups CO, [Cl-], cO, cOC, cO[C@@H](C)OC, c[o+]c
Compound Name 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride
Exact Mass 660.146
Formal Charge 0.0
Monoisotopic Mass 660.146
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 661.0
Gi Absorption False
Covalent Unit Count 2.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27, /h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32), 1H/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-, /m1./s1
Smiles COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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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