Ketcher 09252010592D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   10.4117   -8.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2778   -8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2778   -7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1438   -6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437   -5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0098   -7.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099   -8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1438   -8.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1439   -9.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758   -6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758   -5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7419   -7.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  4  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  2  1  0     0  0
  8  9  2  0     0  0
  6 10  1  0     0  0
 10 11  1  0     0  0
 10 12  1  0     0  0
M  END
> <ID>
CHEBI:113532

> <NAME>
thymoquinone

> <DEFINITION>
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.

> <STAR>
3

> <SYNONYM>
TQ; thymoquinon; p-mentha-3,6-diene-2,5-dione; p-cymene-2,5-dione; 5-isopropyl-2-methyl-2,5-cyclohexadiene-1,4-dione; 2-methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; 2-isopropyl-5-methyl-p-benzoquinone; 2-isopropyl-5-methyl-1,4-benzoquinone

> <IUPAC_NAME>
2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

> <FORMULA>
C10H12O2

> <MASS>
164.204

> <MONOISOTOPIC_MASS>
164.08373

> <CHARGE>
0

> <SMILES>
CC(C)C1=CC(=O)C(C)=CC1=O

> <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

> <CAS_REGISTRY_NUMBER>
490-91-5

> <REAXYS_REGISTRY_NUMBER>
1939047

> <CHEMIDPLUS>
490-91-5

> <KNAPSACK_ACCESSION>
C00010876

> <LINCS_ACCESSION>
LSM-24947

> <NIST_CHEMISTRY_WEBBOOK>
490-91-5

> <PDBECHEM_ACCESSION>
IMW

> <WIKIPEDIA_ACCESSION>
Thymoquinone

> <PUBMED_CITATION>
23135290; 29519737; 30422744; 32074066; 32133061; 32560283; 32588453; 32596711; 32608003; 32610056; 32618005; 32620860; 32637881; 32652915; 32767958; 32774669; 32774804; 32793594; 32843585; 32860490; 32867015; 32901987; 32920292

$$$$