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Compound	Alpha-Humulene
NPACT-Id	NPACT00235
IUPAC	(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Synonyms	ALPHA-CARYOPHYLLENE
PubChem Id	5281520
Class	Terpenoids
In-vitro anticancer activtiy	12 cancer cell lines
In-Vivo anticancer activtiy	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	FAMPSKZZVDUYOS-HRGUGZIWSA-N
InChi	1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
SMILES	C1(CC=C(CCC=C(CC=C1)C)C)(C)C
SMART	[H]C1=C([H])/[C@@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]
CAS No.	6753-98-6
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C042686
	HIT	C0557
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry),
Drug-Likeliness Filters	Lipinski's rule of five	Yes
	Ghose filter	Yes
	Veber filter	Yes
	Muegge Filter	Yes
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase