Astragalin 2''-O-Gallate
Basic information
- CAS
76343-90-3- Standard SMILES
O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
UWIQWJHBYRTKAL-KQOASZHBSA-N- Molecular formula
- C28H24O15
- Average molar mass
- 600.5 g/mol
- Monoisotopic mass
- 600.11152005
Overview
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)- has been reported in Euphorbia maculata with data available.
Names & identifiers
- Preferred name
- Astragalin 2''-O-Gallate
- IUPAC
- [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Names & synonyms
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate((2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 3,4,5-trihydroxybenzoateRefChem:1077324Astragalin 2''-O-Gallate76343-90-3Kaempferol 3-(2''-galloylglucoside)CHEMBL4441914H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-(2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoateSCHEMBL12470746DTXSID40997708(2S,3R,4S,5S,6R)-2-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate
Show more names
BDBM50004199LMPK12111786PD186083kaempferol 3-O-(2''-O-galloyl)-beta-D-glucoside5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(3,4,5-trihydroxybenzoyl)hexopyranoside
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,030
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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