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Xanthocillin X permethyl ether

CAT: 0804-HY-111911-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111911-01Size:5 mg
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Description
Xanthocillin X permethyl ether is a natural compound isolated from fungal extracts, with Aβ-42 lowering activity[1].
CAS Number
4464-33-9
UNSPSC
12352005
Target
Amyloid-β
Type
Natural Products
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/xanthocillin-x-permethyl-ether.html
Purity
98.91
Solubility
DMSO : 5 mg/mL (ultrasonic)
Smiles
[C-]#[N+]C(/C([N+]#[C-])=C/C1=CC=C(OC)C=C1)=C\C2=CC=C(OC)C=C2
Molecular Formula
C20H16N2O2
Molecular Weight
316.35
References & Citations
[1]Harms H, et al. Aβ-42 lowering agents from the marine-derived fungus Dichotomomyces cejpii. Steroids. 2015 Dec;104:182-8.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

1,1'-((1Z,3Z)-2,3-Diisocyano-1,3-butadiene-1,4-diyl)bis(4-methoxybenzene)

Xanthocillin-X dimethylether is a phenylpropanoid.

CAS Number4464-33-9
PubChem CID6444453
IUPAC Name1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
Molecular FormulaC20H16N2O2
Molecular Weight316.4
XLogP3.8
Topological Polar Surface Area27.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity507
SMILES
COC1=CC=C(C=C1)/C=C(\[N+]#[C-])/C(=C/C2=CC=C(C=C2)OC)/[N+]#[C-]
InChI
InChI=1S/C20H16N2O2/c1-21-19(13-15-5-9-17(23-3)10-6-15)20(22-2)14-16-7-11-18(24-4)12-8-16/h5-14H,3-4H3/b19-13-,20-14-
InChIKey
VJKZMXOJMQCHRI-AXPXABNXSA-N
Chemical Structure
2D Structure
2D structure of 1,1'-((1Z,3Z)-2,3-Diisocyano-1,3-butadiene-1,4-diyl)bis(4-methoxybenzene)
CAS: 4464-33-9
CID: 6444453
Formula: C20H16N2O2
MW: 316.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.4
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass316.121177757
Monoisotopic Mass316.121177757
Topological Polar Surface Area27.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5754415-01Xanthocillin X permethyl ether
A19527-50Xanthocillin X permethyl ether 50mg
A19527-10Xanthocillin X permethyl ether 10mg
A19527-5Xanthocillin X permethyl ether 5mg
A19527-1Xanthocillin X permethyl ether 1mg
592527-01Xanthocillin X dimethyl ether
721900Diethyl Ether for HPLC (Solvent Ether, Ethyl Ether)
3122290Ether solvent (Diethyl ether)
3122080Diethyl ether (Ether solvent)
S-1900Ether

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