Compound	Saikosaponin a
NPACT-Id	NPACT01307
IUPAC	-
Synonyms	beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-;(3\|A,16\|A)-16,23-dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-o-\|A-d-glucopyranosyl-\|A-d-galactopyranoside;20736-09-8;
PubChem Id	167928
Class	Terpenoids
In-vitro anticancer activtiy	1 cancer cell lines
In-Vivo anticancer activtiy	No
Targets	ATF2 \| FOS \| JUN \| JUNB \| MAPK1 \| All \|
Properties	Physical Elemental Topological
InChi Key	KYWSCMDFVARMPN-MSSMMRRTSA-N
InChi	1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-
SMILES	O1[C@]23[C@]([C@]4([C@@H]([C@@]5([C@@H](CC4)[C@@]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@H]4O)C)CC5)(CO)C)C)C=C3)C)(C[C@H](O)[C@@]3([C@H]2CC(CC3)(C)C)C1)C
SMART	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.	20736-09-8
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C025759
	HIT	C0075
	NCI-60 GI₅₀ data	-
Suppliers	AAA Chemistry, ABI Chem, IS Chemical Technology, Kingston Chemistry,
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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