Compound	Brucine
NPACT-Id	NPACT00346
IUPAC	(4aR,5aS,8aS)-10,11-dimethoxy-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one
Synonyms	Brucinum;Bruzin;Brucine alkaloid
PubChem Id	9649
Class	Alkaloids
In-vitro anticancer activity	1 cancer cell lines
In-Vivo anticancer activity	No
Targets	CASP3 \| COX-2 \| All \|
Properties	Physical Elemental Topological
InChi Key	RRKTZKIUPZVBMF-PLNGPGDESA-N
InChi	1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1
SMILES	O1[C@@H]2[C@H]3[C@H]4N(c5c([C@@]64[C@H]4N(CC6)CC(=CC1)[C@@H]3C4)cc(OC)c(OC)c5)C(=O)C2
SMART	[H]C1=C2N3C(=O)C([H])([H])[C@]4([H])OC([H])([H])C([H])=C5C([H])([H])[N@@]6C([H])([H])C([H])([H])[C@@]7(C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]6([H])C([H])([H])[C@]5([H])[C@]4([H])[C@@]37[H]
CAS No.	357-57-3
Structure Download
Cross Refrence in other databases
	Super Natural	000357573
	CTD	C083806
	HIT	C0209
	NCI-60 GI₅₀ data	-
Suppliers	AAA Chemistry, ABI Chem, ChemMol, IS Chemical Technology, Kingston Chemistry,
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