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Thymoquinone

CAT: 0957-S4761-02Size: 1 gDry Ice: YesHazardous: No
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CAT#:0957-S4761-02Size:1 g
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Description
Thymoquinone (TQ) is the bioactive phytochemical constituent of the seeds oil of Nigella sativa with anti-inflammatory and anti-oxidant effects.
CAS Number
490-91-5
Target
Immunology & Inflammation related
Activity
Immunology & Inflammation
Molecular Formula
C10H12O2
Storage Conditions
2 years -80 in solvent

Chemical Information

Thymoquinone

Thymoquinone is a member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. It has a role as an antioxidant, an antidepressant, an antineoplastic agent, an adjuvant, an anti-inflammatory agent, a plant metabolite and a cardioprotective agent.

CAS Number490-91-5
PubChem CID10281
IUPAC Name2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP2
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity293
SMILES
CC1=CC(=O)C(=CC1=O)C(C)C
InChI
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChIKey
KEQHJBNSCLWCAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thymoquinone
CAS: 490-91-5
CID: 10281
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area34.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity293
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FT09858-01Thymoquinone
T12825-01Thymoquinone 98%
HY-D0803R-01Thymoquinone (Standard)

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