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Cistifolin

CAT: 0013-GTR19211323-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211323-01Size:25 mg
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Description
Cistifolin is a small molecule cell adhesion inhibitor derived from the anti-rheumatic herb gravel root (Eupatorium purpureum) . It functions by targeting integrins and is used in research to study cell migration and inflammation in models of rheumatoid arthritis and related autoimmune conditions.
CAS Number
31685-99-1
Smiles
O (C (C (=CC) C) =O) C1C=2C (OC1C (C) =C) =CC (O) =C (C (C) =O) C2
Molecular Formula
C18H20O5
Molecular Weight
316.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cistifolin

isolated from gravel root, Eupatorium purpureum; structure in first source

CAS Number31685-99-1
PubChem CID6441545
IUPAC Name(5-acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl) (E)-2-methylbut-2-enoate
Molecular FormulaC18H20O5
Molecular Weight316.3
XLogP3.8
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity536
SMILES
C/C=C(\C)/C(=O)OC1C(OC2=CC(=C(C=C12)C(=O)C)O)C(=C)C
InChI
InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6+
InChIKey
DECAFQNQVVPXBG-UXBLZVDNSA-N
Chemical Structure
2D Structure
2D structure of Cistifolin
CAS: 31685-99-1
CID: 6441545
Formula: C18H20O5
MW: 316.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.3
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass316.13107373
Monoisotopic Mass316.13107373
Topological Polar Surface Area72.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5812006Cistifolin

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