Peonidin 3-Glucoside

PubChem CID: 14311152

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Compound Synonyms	6906-39-4, Glucopeonidin, Peonidin-3-O-glucoside chloride, peonidin 3-glucoside, PEONIDIN-3-GLUCOSIDE CHLORIDE, Peonidin 3-monoglucoside, Peonidin 3-O-glucoside, Peonidin 3-O-glucoside chloride, Peonidin monoglucoside, Peonidin-3-O-glucoside, 3419IIT8I0, Peonidin 3-O-glucoside (chloride), DTXSID40219119, PEONIDIN CHLORIDE 3-MONOGLUCOSIDE, PEONIDIN-3-MONOGLUCOSIDE CHLORIDE, 1-Benzopyrylium, 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride (1:1), 1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-, CHLORIDE (1:1), 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride, UNII-3419IIT8I0, Peonidin 3-Glucoside Chloride, MFCD00189435, DTXCID10141610, AKOS030573531, CS-W020867, HY-W040127, MP44894, Peonidin 3-O--glucopyranoside chloride, 1ST40265, AS-83202, beta-D-Glucopyranoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium-3-yl, chloride (1:1), DA-76719, Peonidin 3-O-, A-glucopyranoside chloride, Paeonidin-3-glucoside chloride , HPLC Grade, G87060, Peonidin 3-O-glucoside chloride, >=95% (HPLC), Peonidin 3-O-glucoside chloride, analytical standard, Q27256313, 3-(Glucosyloxy)-4',5,7-trihydroxy-3'-methoxyflavylium chloride, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium chloride, Glucopeonidin, D-Peonidin-3-glucopyranoside, 3-(Glucosyloxy)-4',5,7-trihydroxy-3'-methoxyflavylium chloride
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	170.0
Hydrogen Bond Donor Count	7.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1
Np Classifier Class	Anthocyanidins
Deep Smiles	OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]
Heavy Atom Count	34.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1
Classyfire Subclass	Flavonoid glycosides
Isotope Atom Count	0.0
Molecular Complexity	637.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Gsk 4 400 Rule	False
Molecular Formula	C22H23ClO11
Scaffold Graph Node Bond Level	c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1
Prediction Swissadme	0.0
Inchi Key	VDTNZDSOEFSAIZ-VXZFYHBOSA-N
Silicos It Class	Soluble
Fcsp3	0.3181818181818182
Rotatable Bond Count	5.0
Synonyms	peonidin-3-monoglucoside
Esol Class	Soluble
Functional Groups	CO, [Cl-], cO, cOC, cO[C@@H](C)OC, c[o+]c
Compound Name	Peonidin 3-Glucoside
Prediction Hob Swissadme	0.0
Exact Mass	498.093
Formal Charge	0.0
Monoisotopic Mass	498.093
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	498.9
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
Esol	-2.522816894117647
Inchi	InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22, /h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26), 1H/t17-,18-,19+,20-,22-, /m1./s1
Smiles	COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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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56. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788185042053

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Peonidin 3-Glucoside

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Phytochemical Properties

Associated Connections 56

Plant Connections 56