NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a a
Compoundliriodendrin
NPACT-IdNPACT01250
IUPAC-
Synonyms(2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;.beta.-D-Glucopyranoside, (tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene) bis-;
PubChem Id73636
ClassLignans
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyFFDULTAFAQRACT-DVWYHDMESA-N
InChi1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28
SMILESO1C(C2C(C(OC2)c2cc(OC)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c(OC)c2)C1)c1cc(OC)c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)c(OC)c1
SMART[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2OC([H])([H])[H])[C@@]2([H])OC([H])([H])[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]23[H])C2=C([H])C(OC([H])([H])[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(OC([H])([H])[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.96038-87-8
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C068512
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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