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Arctigenin mustard

CAT: 0804-HY-127138Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-127138Size:1 Each
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Description
Arctigenin mustard is an active compound.
CAS Number
26788-57-8
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/arctigenin-mustard.html
Smiles
O=C1OC[C@@H]([C@H]1CC2=CC(OC)=C(C(CN(C)CCCl)=C2)O)CC3=CC=C(C(OC)=C3)OC.Cl
Molecular Formula
C25H33Cl2NO6
Molecular Weight
514.44
References & Citations
[1]Tumour-Growth Inhibiting Substances of Plant Origin. II. The Experimental Animal Tumour-Pharmacology of Arctigenin-Mustardi: II. The Experimental Animal Tumour …
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Arctigenin mustard
CAS Number26788-57-8
PubChem CID213603
IUPAC Name(3R,4R)-3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride
Molecular FormulaC25H33Cl2NO6
Molecular Weight514.4
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity609
SMILES
CN(CCCl)CC1=C(C(=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)OC)OC)OC)O.Cl
InChI
InChI=1S/C25H32ClNO6.ClH/c1-27(8-7-26)14-18-10-17(13-23(32-4)24(18)28)11-20-19(15-33-25(20)29)9-16-5-6-21(30-2)22(12-16)31-3;/h5-6,10,12-13,19-20,28H,7-9,11,14-15H2,1-4H3;1H/t19-,20+;/m0./s1
InChIKey
RIGQMIXEZUDZAQ-CMXBXVFLSA-N
Chemical Structure
2D Structure
2D structure of Arctigenin mustard
CAS: 26788-57-8
CID: 213603
Formula: C25H33Cl2NO6
MW: 514.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass513.1684932
Monoisotopic Mass513.1684932
Topological Polar Surface Area77.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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