Compound	Alpha-hederin
NPACT-Id	NPACT00234
IUPAC	(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Synonyms	Helixin;alpha-Hederin;Koronaroside A;Sapindoside A;Hederoside C;Tauroside E;Kalopanaxsaponin A;Nepalin 2;Prosapogenin CP3b
PubChem Id	73296
Class	Terpenoids
In-vitro anticancer activity	7 cancer cell lines
In-Vivo anticancer activity	No
Targets	CASP3 \| All \|
Properties	Physical Elemental Topological
InChi Key	KEOITPILCOILGM-LLJOFIFVSA-N
InChi	1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-
SMILES	O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@@](CC4)(CCC(C3)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(CO)C)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
SMART	[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
CAS No.	27013-91-8
Structure Download
Cross Refrence in other databases
	Super Natural	027013918
	CTD	C010177
	HIT	-
	NCI-60 GI₅₀ data	27013-91-8
Suppliers	ABI Chem,
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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