Compound	Alpha-tomatine
NPACT-Id	NPACT00241
IUPAC	[2-(2-acetyloxy-3,5-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
Synonyms	Tomatine;Lycopersicin
PubChem Id	28523
Class	Alkaloids
In-vitro anticancer activity	4 cancer cell lines
In-Vivo anticancer activity	No
Targets	CASP3 \| CASP8 \| CASP9 \| NFKB1 \| All \|
Properties	Physical Elemental Topological
InChi Key	REJLGAUYTKNVJM-SGXCCWNXSA-N
InChi	1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20
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[C@@H]4O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CO)[C@H](O)[C@H]4O)CO)CC5)C)CC3)C2)C)[C@@H]([C@]21NC[C@H](CC2)C)C
SMART	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@]7([H])C([H])([H])[C@]8([H])O[C@]9(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.	17406-45-0
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C484751
	HIT	-
	NCI-60 GI₅₀ data	17406-45-0
Suppliers	ABI Chem, R&D Chemicals,
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

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