Silibinin

Silibinin
	Silibinin A and silibinin B structures
Clinical data
AHFS/Drugs.com	International Drug Names
Routes of; administration	Oral and Intravenous
ATC code	A05BA03 (WHO) ;
Identifiers
	IUPAC name (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]chroman-4-one;
CAS Number	1265089-69-7 ;
PubChem CID	31553;
ChemSpider	29263 ;
UNII	4RKY41TBTF;
KEGG	D08515 ;
ChEBI	CHEBI:9144 ;
ChEMBL	ChEMBL9509 ;
CompTox Dashboard (EPA)	DTXSID8026018 ;
ECHA InfoCard	100.041.168
Chemical and physical data
Formula	C25H22O10
Molar mass	482.441 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES O=C4c5c(O)cc(O)cc5O[C@H](c2ccc1O[C@@H]([C@H](Oc1c2)c3ccc(O)c(OC)c3)CO)[C@H]4O;
	InChI 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-/m1/s1 ; Key:SEBFKMXJBCUCAI-HKTJVKLFSA-N ;
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Silibinin (INN), also known as silybin (both from Silybum, the generic name of the plant from which it is extracted), is the major active constituent of silymarin, a standardized extract of the milk thistle, containing a mixture of flavonolignans consisting of silibinin, isosilibinin, silychristin, silidianin, and others. Silibinin itself is a mixture of two diastereomers, silybin A and silybin B, in approximately equimolar ratio. Silibinin is used in pure forms as a medication, and more frequently as an active ingredient in milk thistle–derived herbal supplements.