Compound	Calenduloside F6'-O-n butyl ester
NPACT-Id	NPACT00374
IUPAC	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms	-
PubChem Id	44566502
Class	Terpenoids
In-vitro anticancer activity	4 cancer cell lines
In-Vivo anticancer activity	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	UMELIPOCPCVHGJ-GUQBEPFPSA-N
InChi	1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26
SMILES	O([C@@H]1C([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@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C)(CC2)C)(CC1)C)(C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC
SMART	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.	-
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	-
	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

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