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3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one

HCID 5481981
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Basic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
113558-10-4
Standard SMILES
CC(C)=CCc1c(O)cc(O)c2c(=O)c(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIKey
FWINXQRXURMYOG-DDRNJWBXSA-N
Molecular formula
C32H38O15
Average molar mass
662.6 g/mol
Monoisotopic mass
662.2210705

Overview

Ikarisoside B is a glycoside and a member of flavonoids.

Names & identifiers

Preferred name
3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
IUPAC
3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
English name
4H-1-Benzopyran-4-one,3-[(6-deoxy-2-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-
Molecular formula
C32H38O15
Molecular weight
662.64

Names & synonyms

3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-((3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-oneRefChem:1066296DTXSID60921106CHEBI:1878003-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-beta-D-glucopyranosyl-L-mannopyranoside5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-hexopyranosylhexopyranoside4H-1-Benzopyran-4-one,3-[(6-deoxy-2-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-

Database identifiers

CAS
113558-10-4
PubChem CID
5481981
DTXSID
DTXSID60921106
ChEBI
CHEBI:187800

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
245 Ų
Hydrogen bond donors
9
Hydrogen bond acceptors
15
Rotatable bonds
8
Heavy atoms
47
Formal charge
0
Complexity
1,150

Physicochemical properties

Boiling point
955.5 · 955.5±65.0 °C(Predicted)
Density
1.61 · 1.61±0.1 g/cm3(Predicted)
pka
6.31 · 6.31±0.40(Predicted)

Chemistry & industry

Suppliers1 total

TargetMol中国(陶术生物)15002134094 · [email protected]

Additional notes

DefinitionChEBI: Ikarisoside B is a member of flavonoids and a glycoside.

Related reactions

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Compound notes

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