Molecular Identity
Thymoquinone
2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID: 10281
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.
2D Structure
Properties
C10H12O2
Molecular Formula
164.20
Molecular Weight
g/mol
164.0837
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
34.1
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
293
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Thymoquinone490-91-5Thymoquinonp-Cymene-2,5-dionep-Mentha-3,6-diene-2,5-dione2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-2-Isopropyl-5-methylbenzoquinone2-Isopropyl-5-methyl-p-benzoquinone2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione2-Methyl-5-isopropyl-p-benzoquinoneNSC-2228O60IE26NUFDTXSID9060079CHEBI:113532
Data from PubChem (NCBI)
This platform is for informational purposes only and does not constitute medical advice. Always consult a qualified healthcare professional.
Drug Network
Trials and conditions connected to Thymoquinone
Loading drug network...