Peonin

PubChem CID: 44256843

Connections displayed (default: 10).

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Compound Synonyms	Peonin, Peonidin 3-glucoside-5-glucoside, SCHEMBL317322, LMPK12010238
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	OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO))[C@H]CC6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O
Heavy Atom Count	44.0
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	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(2S,4S,5S)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Gsk 4 400 Rule	False
Molecular Formula	C28H33O16+
Scaffold Graph Node Bond Level	c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1
Prediction Swissadme	0.0
Inchi Key	IPVSUYLZIAYTOK-PPOCMUPWSA-O
Silicos It Class	Soluble
Fcsp3	0.4642857142857143
Logs	-2.774
Rotatable Bond Count	8.0
Logd	0.188
Synonyms	peonidin-3,5-diglucoside, peonin
Esol Class	Very soluble
Functional Groups	CO, cO, cOC, cO[C@@H](C)OC, c[o+]c
Compound Name	Peonin
Prediction Hob Swissadme	0.0
Exact Mass	625.177
Formal Charge	1.0
Monoisotopic Mass	625.177
Hydrogen Bond Acceptor Count	15.0
Molecular Weight	625.6
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-1.386838109090911
Inchi	InChI=1S/C28H32O16/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)/p+1/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]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Flavonoids

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12. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788172360818
13. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9788172361150
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36. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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63. Outgoing r'ship FOUND_IN to/from Rhododendron Latoucheae (Plant) Rel Props:Reference:
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69. Outgoing r'ship FOUND_IN to/from Rhododendron Molle (Plant) Rel Props:Reference:
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71. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronulatum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Rhododendron Niveum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Rhododendron Ovatum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Rhododendron Ponticum (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Rhododendron Przewalskii (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
77. Outgoing r'ship FOUND_IN to/from Rhododendron Spiciforme (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Rhododendron Thomsonii (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Rhododendron Tomentosum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Rhododendron Ungerni (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Rhododendron Vaccinioides (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Rhododendron Veitchianum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Rhododendron Webbianum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Rhus Vulgaris (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Satureja Vulgaris (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Silene Vulgaris (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Syringa Vulgaris (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Utricularia Vulgaris (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788185042145
93. Outgoing r'ship FOUND_IN to/from Zizyphus Vulgaris (Plant) Rel Props:Reference:

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Peonin

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Phytochemical Properties

Associated Connections 93

Plant Connections 93