Peonidin
PubChem CID: 164544
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| Compound Synonyms | Peonidin chloride, 134-01-0, Peonidin, Peonidin (chloride), 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium chloride, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride, UNII-D0O766G47B, YGM-6 (chloride), CHEBI:75033, PEONIDIN [MI], EINECS 205-125-6, 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol, chloride, 3,4',5,7-tetrahydroxy-3'-methoxy-2-phenylbenzopyrylium chloride, D0O766G47B, peonidin cation, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride, peonidin(1+), 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride, 3,4',5,7-tetrahydroxy-3'-methoxyflavylium, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium, MFCD00017587, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium, SCHEMBL20016, 2-(4-hydroxy-3-methoxy-phenyl)chromene-3,5,7-triol, CHEMBL589665, Peonidin (chloride) (Standard), HY-N2459R, HY-N2459, AKOS030573538, FP34147, FS-7462, 1ST40124, DB-042213, CS-0022689, NS00041594, C08726, Q55761740, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium chloride, 18736-36-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))))c[o+]cccO)ccc6cc%10O))))O.[Cl-] |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol, chloride |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H13ClO6 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGBSHLKSHNAPEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.536 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.126 |
| Synonyms | peonidin, peonidin chloride |
| Esol Class | Moderately soluble |
| Functional Groups | [Cl-], cO, cOC, c[o+]c |
| Compound Name | Peonidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.04 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.72 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0160900086956524 |
| Inchi | InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16, /h2-7H,1H3,(H3-,17,18,19,20), 1H |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-] |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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