Compound	Silymarin
NPACT-Id	NPACT01318
IUPAC	-
Synonyms	Silliver;Silybine;Flavobin;Flavobin Spofa;Silymarine I;SILYMARIN;Silibinin, Silybin;3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R,3R)))-;
PubChem Id	1548994
Class	Flavonoid
In-vitro anticancer activity	2 cancer cell lines
In-Vivo anticancer activity	No
Targets	APAF1 \| BAX \| BCL2 \| BCL2L1 \| CASP3 \| CYCS \| PARP1 \| TP53 \| All \|
Properties	Physical Elemental Topological
InChi Key	SEBFKMXJBCUCAI-WAABAYLZSA-N
InChi	1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
SMILES	O1[C@H]([C@@H](Oc2c1cc([C@H]1Oc3c(C(=O)[C@@H]1O)c(O)cc(O)c3)cc2)CO)c1cc(OC)c(O)cc1
SMART	[#6]OC1=C(O)C=CC(=C1)[C@@H]1OC2=C(O[C@H]1CO)C=CC(=C2)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O
CAS No.	22888-70-6
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	D012838
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem, ChemMol, IS Chemical Technology, Therapeutic Targets Database,
Drug-Likeliness Filters	Lipinski's rule of five	Yes
	Ghose filter	No
	Veber filter	No
	Muegge Filter	No
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase