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Phyllospadine

CAT: 0013-GTR19222900-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222900-01Size:100 mg
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Description
Phyllospadine is a flavonoid alkaloid isolated from the sea-grass Phyllospadix iwatensis. It serves as a research tool for investigating natural product chemistry and has shown potential in preliminary in vitro studies for biological activity evaluation.
CAS Number
76540-48-2
Smiles
O=C1C=C (OC=2C1=C (O) C (OC) =C (O) C2C3N (C) CCC3) C=4C=CC (O) =CC4
Molecular Formula
C21H21NO6
Molecular Weight
383.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Phyllospadine

Phyllospadine is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is an alkaloid, a monomethoxyflavone, a trihydroxyflavone and a member of pyrrolidines.

CAS Number76540-48-2
PubChem CID442868
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(1-methylpyrrolidin-2-yl)chromen-4-one
Molecular FormulaC21H21NO6
Molecular Weight383.4
XLogP3
Topological Polar Surface Area99.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity616
SMILES
CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3
InChIKey
MHPSUMPGWBYSSV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phyllospadine
CAS: 76540-48-2
CID: 442868
Formula: C21H21NO6
MW: 383.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.4
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass383.13688739
Monoisotopic Mass383.13688739
Topological Polar Surface Area99.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity616
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T34058-01Phyllospadine

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