Compound	Thymoquinone
NPACT-Id	NPACT00976
IUPAC	2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Synonyms	p-Cymene-2,5-dione;p-Mentha-3,6-diene-2,5-dione;490-91-5;2-Isopropyl-5-methylbenzo-1,4-quinone
PubChem Id	10281
Class	Simple aromatic natural products
In-vitro anticancer activity	4 cancer cell lines
In-Vivo anticancer activity	Yes
Targets	BCL2 \| CDKN1A \| TP53 \| All \|
Properties	Physical Elemental Topological
InChi Key	KEQHJBNSCLWCAE-UHFFFAOYSA-N
InChi	1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILES	O=C1C(=CC(=O)C(=C1)C)C(C)C
SMART	[H]C1=C(C(=O)C([H])=C(C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.	490-91-5
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C003466
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	AAA Chemistry, ABI Chem, AKos Consulting & Solutions, Ambinter, ChemExper Chemical Directory, ChemFrog, Chemical Synthesis Database, IS Chemical Technology, MolPort, MP Biomedicals, Oakwood Products, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), ZINC,
Drug-Likeliness Filters	Lipinski's rule of five	Yes
	Ghose filter	Yes
	Veber filter	Yes
	Muegge Filter	No
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase