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5-MethoxyPinocembroside

CAT: 0804-HY-N6956-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N6956-01Size:1 mg
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Description
5-MethoxyPinocembroside is a flavonoid isolated from Penthorumchinense Pursh.
CAS Number
1450878-89-3
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/5-methoxypinocembroside.html
Solubility
10 mM in DMSO
Smiles
O=C1C[C@@H](C2=CC=CC=C2)OC3=CC(O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)=CC(OC)=C13
Molecular Formula
C22H24O9
Molecular Weight
432.42
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

5-MethoxyPinocembroside
CAS Number1450878-89-3
PubChem CID21580051
IUPAC Name(2S)-5-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular FormulaC22H24O9
Molecular Weight432.4
XLogP0.7
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity610
SMILES
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H24O9/c1-28-15-7-12(29-22-21(27)20(26)19(25)17(10-23)31-22)8-16-18(15)13(24)9-14(30-16)11-5-3-2-4-6-11/h2-8,14,17,19-23,25-27H,9-10H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
InChIKey
RRNVUIVTKIOLBO-YMTXFHFDSA-N
Chemical Structure
2D Structure
2D structure of 5-MethoxyPinocembroside
CAS: 1450878-89-3
CID: 21580051
Formula: C22H24O9
MW: 432.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.4
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass432.14203234
Monoisotopic Mass432.14203234
Topological Polar Surface Area135 Ų
Heavy Atom Count31
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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