Compound	Betanin
NPACT-Id	NPACT00327
IUPAC	(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Synonyms	-
PubChem Id	54600918
Class	Alkaloids
In-vitro anticancer activity	1 cancer cell lines
In-Vivo anticancer activity	No
Targets	BCL2 \| All \|
Properties	Physical Elemental Topological
InChi Key	DHHFDKNIEVKVKS-UHFFFAOYSA-N
InChi	1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)
SMILES	O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc2C[C@@H](/[N+](=CC=C/3C[C@H](NC(=C3)C(=O)O)C(=O)O)/c2cc1O)C(=O)[O-])CO
SMART	[H]OC(=O)C1=C([H])C(=C([H])/C(/[H])=[N+]2/C3=C([H])C(O[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3C([H])([H])[C@]2([H])C([O-])=O)C([H])([H])[C@]([H])(N1[H])C(=O)O[H]
CAS No.	7659-95-2
Structure Download
Cross Refrence in other databases
	Super Natural	007659952
	CTD	C020228
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	NA,
Drug-Likeliness Filters	Lipinski's rule of five	No
	Ghose filter	No
	Veber filter	No
	Muegge Filter	No
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase