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Scopolin

CAT: 0013-GTR19159080-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159080-01Size:100 mg
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Description
Scopolin formation is increased by the enhanced activity of PAL. Scopolin can reduce the clinical symptoms of rat AIA by inhibiting inflammation and angiogenesis, and this compound may be a potent agent for angiogenesis related diseases and can serve as a structural base for screening more potent synthetic analogs.
CAS Number
531-44-2
Product Name Alternative
Scopolin | Murrayin | Scopoloside
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (282.24 mM)
Smiles
COc1c (O[C@H]2[C@H] (O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O2) cc2oc (=O) ccc2c1
Molecular Formula
C16H18O9
Molecular Weight
354.31
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
6-methoxy-7- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) -2H-chromen-2-one

Chemical Information

Scopolin

Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of coumarins and a monosaccharide derivative. It is functionally related to a scopoletin.

CAS Number531-44-2
PubChem CID439514
IUPAC Name6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular FormulaC16H18O9
Molecular Weight354.31
XLogP-1.1
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity510
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
SGTCGCCQZOUMJJ-YMILTQATSA-N
Chemical Structure
2D Structure
2D structure of Scopolin
CAS: 531-44-2
CID: 439514
Formula: C16H18O9
MW: 354.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.31
XLogP3-1.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass354.09508215
Monoisotopic Mass354.09508215
Topological Polar Surface Area135 Ų
Heavy Atom Count25
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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