Pelargonidin 3-glucoside ion
PubChem CID: 443648
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| Compound Synonyms | Pelargonidin 3-glucoside ion, Pelargonidin 3-O-glucoside, Pelargonidin 3-glucoside cation, UNII-W623YHH61A, Callistephin, W623YHH61A, 47684-27-5, Pelargonidin 3-o-beta-glucopyranoside, Pelargonidin-3-glucopyranoside, pelargonidin 3-O-beta-D-glucoside, 1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium, 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride, SCHEMBL347415, CHEBI:31967, DTXSID201336082, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, PELARGONIDIN 3-O-.BETA.-GLUCOPYRANOSIDE, Q23418996, 1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| 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))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;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-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21O10+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABVCUBUIXWJYSE-GQUPQBGVSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.477 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.258 |
| Synonyms | 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride, Callistephin, Pelargonidin 3-O-glucoside, Pelargonidin-3-glucopyranoside, Pelargonidin-3-glucoside, Pelargonidin 3-O-beta-D-glucoside, 3-(b-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, 3-(Β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, 3-(b-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride, 3-(Β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride, Pelargonidin 3-O-b-D-glucoside, Pelargonidin 3-O-β-D-glucoside, 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, 3-(Β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, Pelargonidin 3-O-beta-glucopyranoside, Pelargonidin 3-O-β-glucopyranoside, Pelargonidin-3-glu, Pelargonidin 3-glucoside, pelargonidin 3-glucoside, pelargonidin-3-glucoside, pelargonidin-3-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Pelargonidin 3-glucoside ion |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.113 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 433.113 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 433.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7314472838709682 |
| Inchi | InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=[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 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavanones |
| Np Classifier Superclass | Flavonoids |
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