precursor

Showing entry for Thymoquinone

Identification

PhytoHub ID
PHUB002086
Name
Thymoquinone
Systematic Name
Not Available
Synonyms
  • p-mentha-3,6-diene-2,5-dione
CAS Number
490-91-5
Average Mass
30.07
Monoisotopic Mass
30.046950193
Chemical Formula
C2H6
IUPAC Name
ethane
InChI Key
OTMSDBZUPAUEDD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C2H6/c1-2/h1-2H3
SMILES
CC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.26e+01 g/l
LogS (ALOGPS)
0.38
LogP (ALOGPS)
1.44
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
11.0042
Polarizability
4.464031019314363
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Saturated hydrocarbons
Super-class
Hydrocarbons
Sub-class
Alkanes
Direct Parent Name
Alkanes
Alternative Parent Names
Not Available
External Descriptor Annotations
["a small molecule", "alkane"]
Substituent Names
["Acyclic alkane", "Aliphatic acyclic compound", "Alkane"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Black cuminHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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