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Beta, beta-dimethylacrylshikonin

CAT: 1410-M17728-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M17728-01Size:5 mg
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Description
Beta, beta-dimethylacrylshikonin has anti-tumor, anti-inflammatory, anti-immune deficiency and protecting liver.
CAS Number
5162-01-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
370.4
Molecular Formula
C21H22O6
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Arnebin I

Dmask has been reported in Arnebia hispidissima with data available.

CAS Number5162-01-6
PubChem CID32465
IUPAC Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Molecular FormulaC21H22O6
Molecular Weight370.4
XLogP5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity706
SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
InChI
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3
InChIKey
BATBOVZTQBLKIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Arnebin I
CAS: 5162-01-6
CID: 32465
Formula: C21H22O6
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass370.14163842
Monoisotopic Mass370.14163842
Topological Polar Surface Area101 Ų
Heavy Atom Count27
Formal Charge0
Complexity706
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

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