Cyanidin monoglucoside
PubChem CID: 185664
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| Compound Synonyms | Cyanidin monoglucoside, 28905-48-8, Cyanidin, beta-D-glucopyranoside, 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride, mono-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))OcccO)ccc6)[o+]ccc6)O))cccccc6)O))O.[Cl-] |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCC(OC4CCCOC4)CC3O2)CC1 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-3-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21ClO11 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccc(OC4CCCOC4)cc3[o+]2)cc1 |
| Inchi Key | AOYDIFJAPBNESL-GIICXGHVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-methoxybut-1-en-3-yne, cyanidin-monoglycoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O, [Cl-], cO, cOC, c[o+]c |
| Compound Name | Cyanidin monoglucoside |
| Exact Mass | 484.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.077 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.8 |
| 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 |
| Inchi | InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)20(21(29)32-16)30-9-4-12(24)10-6-14(26)19(31-15(10)5-9)8-1-2-11(23)13(25)3-8, /h1-6,16-18,20-22,27-29H,7H2,(H3-,23,24,25,26), 1H/t16-,17-,18+,20-,21-, /m1./s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)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 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279