Compound	Xanthohumol
NPACT-Id	NPACT01024
IUPAC	(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms	-
PubChem Id	639665
Class	Flavonoid
In-vitro anticancer activity	4 cancer cell lines
In-Vivo anticancer activity	Yes
Targets	COX-1 \| COX-2 \| CYPIA1 \| NOS2 \| NQO1 \| All \|
Properties	Physical Elemental Topological
InChi Key	ORXQGKIUCDPEAJ-YRNVUSSQSA-N
InChi	1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
SMILES	O(c1c(c(O)c(CC=C(C)C)c(O)c1)C(=O)/C=C/c1ccc(O)cc1)C
SMART	[H]OC1=C([H])C([H])=C(C([H])=C(/[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[H])C(=C2O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]
CAS No.	6754-58-1
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C104536
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem, Ambinter, MolPort, Sigma-Aldrich, ZINC,
Drug-Likeliness Filters	Lipinski's rule of five	No
	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