NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundMalacitanolide
NPACT-IdNPACT00743
IUPAC[(3aR,4S,5aR,6R,9S,9aS,9bR)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl]3,4-dihydroxy-2-methylidenebutanoate
Synonyms-
PubChem Id483221
ClassTerpenoids
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyRJUDPZVUPTWQOS-JODRLRJLSA-N
InChi1S/C20H28O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h11-17,21-24H,1-2,4-8H2,3H3/t11-,12?,13+,14-,15-,16-,17+,20+/m1/s1
SMILESO1[C@@H]2[C@@H]3[C@@](C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H]2C(=C)C1=O)([C@H](O)CC[C@@H]3CO)C
SMART[H]OC([H])([H])[C@@]([H])(O[H])C(=C(/[H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[H])[C@]2([H])[C@@]2([H])OC(=O)C(=C(/[H])[H])[C@]12[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C109394
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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