Compound	Agastenol
NPACT-Id	NPACT00220
IUPAC	[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate
Synonyms	-
PubChem Id	21635715
Class	Lignans
In-vitro anticancer activity	1 cancer cell lines
In-Vivo anticancer activity	No
Targets	CASP3 \| All \|
Properties	Physical Elemental Topological
InChi Key	NYOJCGUMMQIVQV-IKZXVXKRSA-N
InChi	1S/C27H26O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11+/t21-,26+/m1/s1
SMILES	O1[C@H]([C@@H](/C(=Cc2cc(OC)c(O)cc2)/C1)COC(=O)c1ccc(O)cc1)c1cc(OC)c(O)cc1
SMART	[#6]OC1=C(O)C=CC(C=C2/CO[C@H]([C@@H]2COC(=O)C2=CC=C(O)C=C2)C2=CC(O[#6])=C(O)C=C2)=C1
CAS No.	413615-34-6
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C456055
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	NA,
Drug-Likeliness Filters	Lipinski's rule of five	Yes
	Ghose filter	Yes
	Veber filter	Yes
	Muegge Filter	Yes
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase