Compound	(23E)-coumaroylhederagenin
NPACT-Id	NPACT01046
IUPAC	-
Synonyms	(3beta,5xi,9xi,18xi)-3-hydroxy-23-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}olean-12-en-28-oic acid;(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;10-Hydroxy-9-[3-(4-hydroxy-phenyl)-acryloyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid;
PubChem Id	643707
Class	Terpenoids
In-vitro anticancer activtiy	2 cancer cell lines
In-Vivo anticancer activtiy	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	APFPLZLTXJYXMM-MTLPDSHASA-N
InChi	1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1
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)(COC(=O)/C=Cc1ccc(O)cc1)C
SMART	[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])=C([H])C6=C([H])C([H])=C(O[H])C([H])=C6[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]
CAS No.	-
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C483275
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem,
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

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