Compound	Tomatidine
NPACT-Id	NPACT00980
IUPAC	-
Synonyms	(3beta,5alpha,22beta,25S)-Spirosolan-3-ol
PubChem Id	65576
Class	Alkaloids
In-vitro anticancer activity	2 cancer cell lines
In-Vivo anticancer activity	No
Targets	COX-2 \| NFKB1 \| NOS2 \| PTGER3 \| All \|
Properties	Physical Elemental Topological
InChi Key	XYNPYHXGMWJBLV-VXPJTDKGSA-N
InChi	1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES	O1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@@H](O)CC5)C)CC3)C2)C)[C@@H]([C@]21NC[C@H](CC2)C)C
SMART	[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@]6(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1([H])[H]
CAS No.	77-59-8
Structure Download
Cross Refrence in other databases
	Super Natural	000077598
	CTD	C003677
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem, Ambinter, R&D Chemicals,
Drug-Likeliness Filters	Lipinski's rule of five	No
	Ghose filter	No
	Veber filter	Yes
	Muegge Filter	No
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase