5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy)-1-benzopyran-4-one

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Basic information

CAS: 55481-91-9
Standard SMILES: COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: VLDJCNQOIAEWHD-OBQKRMBVSA-N
Molecular formula: C34H42O21
Average molar mass: 786.7 g/mol
Monoisotopic mass: 786.22185834

Overview

5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy)-1-benzopyran-4-one has been reported in Coleogyne ramosissima with data available.

Names & identifiers

Preferred name: 5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy)-1-benzopyran-4-one
IUPAC: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
English name: Isorhamnetin-3-O-rutinoside-7-O-glucoside
Molecular formula: C34H42O21
Molecular weight: 786.69

Names & synonyms

55481-91-9Isorhamnetin-3-O-rutinoside-7-O-glucoside5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy)-1-benzopyran-4-one4H-1-BEnzopyran-4-one, 3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-Isorhamnetin 3-rutinoside-7-glucoside5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-3-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy]-1-benzopyran-4-oneorb2299295auriculatin 4'A</=-O-glucosideDTXSID30970828LMPK12112355TN7477FS-8555

Show more names

4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-

isorhamnetin-3-O-rutinoside-7-glucoside3-{[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside3-{[6-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside4H-1-BEnzopyran-4-one,3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

Database identifiers

CAS: 55481-91-9
PubChem CID: 5481665
DTXSID: DTXSID30970828
Nikkaji: J3.124.164B

Properties

Computed structural properties

XLogP: -2.8
Topological polar surface area: 334 Å²
Hydrogen bond donors: 12
Hydrogen bond acceptors: 21
Rotatable bonds: 10
Heavy atoms: 55
Formal charge: 0
Complexity: 1,340

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

Physicochemical properties

Boiling point: 1117.2 · 1117.2±65.0 °C(Predicted)
Density: 1.77 · 1.77±0.1 g/cm3(Predicted)
pka: 5.77 · 5.77±0.40(Predicted)

Related reactions

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Compound notes

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