NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundSilymarin
NPACT-IdNPACT01318
IUPAC-
SynonymsSilliver;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 Id1548994
ClassFlavonoid
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsAPAF1 | BAX | BCL2 | BCL2L1 | CASP3 | CYCS | PARP1 | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeySEBFKMXJBCUCAI-WAABAYLZSA-N
InChi1S/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
SMILESO1[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
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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 SearchHuman metabolite databaseFDA approved drugs

 






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