Compound: Thymoquinone
SMILES: O=C1C(=CC(=O)C(=C1)C)C(C)C
InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N
Synonyms: Thymoquinone, 490-91-5, Thymoquinon, p-Cymene-2,5-dione, p-Mentha-3,6-diene-2,5-dione, 2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-, 2-Isopropyl-5-methylbenzoquinone, 2-Isopropyl-5-methyl-p-benzoquinone, 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione, 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione, 2-Methyl-5-isopropyl-p-benzoquinone, NSC-2228, O60IE26NUF, DTXSID9060079, CHEBI:113532, RefChem:6310, DTXCID1040661, 207-721-1, 2-Isopropyl-5-methyl-1,4-benzoquinone, 2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione, 5-Isopropyl-2-methyl-1,4-benzoquinone, 2-Isopropyl-5-methylbenzo-1,4-quinone, MFCD00001602, NSC 2228, NSC2228, 2-Methyl-5-isopropyl-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-, 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 5-Isopropyl-2-methyl-p-benzoquinone, 5-Isopropyl-2-methyl-2,5-Cyclohexadiene-1,4-dione, thymolquinone, CCRIS 7152, EINECS 207-721-1, 2-methyl-5-(methylethyl)cyclohexa-2,5-diene-1,4-dione, BRN 1939047, Thymoil, AI3-17758, 4hco, p-Mentha-3,5-dione, Spectrum_001237, Thymoquinone (Standard), SpecPlus_000457, Thymoquinone, >=98%, Spectrum2_000700, Spectrum3_001345, Spectrum4_001895, Spectrum5_000550, UNII-O60IE26NUF, BSPBio_003129, KBioGR_002455, KBioSS_001717, DivK1c_006553, SCHEMBL542535, THYMOQUINONE [WHO-DD], SPBio_000859, orb1303174, CHEMBL1672002, HY-D0803R, KBio1_001497, KBio2_001717, KBio2_004285, KBio2_006853, KBio3_002349, Thymoquinone, analytical standard, BDBM166686, HY-D0803, WLN: L6V DVJ B1 EY1&1, 2,4-dione, 5-isopropyl-2-methyl-, CCG-40027, EBC-12913, s4761, SBB008296, AKOS003368628, FT09858, NCGC00178250-01, NCGC00178250-05, AS-11327, DA-68178, p-Mentha-3,6-diene-2,5-dione (8CI), SY016013, 2-Isopropyl-5-methylbenzo-1,4-quinone #, 2,4-dione, 2-methyl-5-(1-methylethyl)-, CS-0012226, NS00031853, ST45023960, EN300-264364, T72517, F068226, SR-05000002192, Q7799650, SR-05000002192-2, BRD-K97566842-001-03-5, Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone, Z1255372388, 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (F8), 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 9CI, InChI=1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H
Theoretical properties:
molecular_formula: C10H12O2
molecular_weight: 164.20 g/mol
exact_mass: 164.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 230.00 to 232.00 °C. @ 760.00 mm Hg
melting_point: 44 - 45 °C
Descriptions:
pubchem: 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.
chebi: 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 <em>Nigella sativa</em> which has demonstrated promising chemotherapeutic activity.
chembl: THYMOQUINONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Thymoquinone is a phytochemical compound found in the plant Nigella sativa. It is also found in select cultivated Monarda fistulosa plants, which can be steam distilled to produce an essential oil. Thymoquinone is also a major oxidation product of both thymol and its structural isomer, carvacrol.
It has been classified as a pan-assay interference compound, which binds indiscriminately to many proteins. It is under basic research to further identify its biological properties.