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Compound	Brucine N-oxide
NPACT-Id	NPACT00347
IUPAC	[1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl]2-methylpropanoate
Synonyms	Brucine N-oxide hydrate
PubChem Id	161215
Class	Alkaloids
In-vitro anticancer activtiy	1 cancer cell lines
In-Vivo anticancer activtiy	No
Targets	CASP3 \| COX-2 \| PTGER3 \| All \|
Properties	Physical Elemental Topological
InChi Key	HHHQMKWPZAYIAE-ZLGAFOTDSA-N
InChi	1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21?,22?,23+,25?/m0/s1
SMILES	[O-][N@+]12[C@@H]3[C@@]4([C@@H]5N(c6c4cc(OC)c(OC)c6)C(=O)C[C@@H]4OCC=C([C@@H]([C@H]54)C3)C2)CC1
SMART	[H]C1=C2N3C(=O)C([H])([H])[C@]4([H])OC([H])([H])C([H])=C5C([H])([H])[N@+]6([O-])C([H])([H])C([H])([H])[C@]7(C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@@]3([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]67[H]
CAS No.	17301-81-4
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C083067
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	AAA Chemistry, ABI Chem, Kingston Chemistry,
Drug-Likeliness Filters	Lipinski's rule of five	Yes
	Ghose filter	No
	Veber filter	Yes
	Muegge Filter	Yes
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase