NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundMelianin C
NPACT-IdNPACT00764
IUPAC[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3S)-5-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Synonyms-
PubChem Id21600034
ClassTerpenoids
In-vitro anticancer activity 6 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUMDZHCRPOCMGPU-OICLQIHNSA-N
InChi1S/C37H48O8/c1-21(38)43-30-18-28-34(3,4)29(45-33(41)23-11-9-8-10-12-23)19-31(44-22(2)39)37(28,7)27-15-16-35(5)25(24-17-32(40)42-20-24)13-14-26(35)36(27,30)6/h8-12,14,24-25,27-31H,13,15-20H2,1-7H3/t24-,25+,27+,28+,29-,30-,31+,35+,36+,37-/m1/s1
SMILESO([C@H]1[C@@]2([C@@H]([C@@]3([C@H](C([C@H](OC(=O)c4ccccc4)C[C@@H]3OC(=O)C)(C)C)C1)C)CC[C@@]1(C2=CC[C@H]1[C@@H]1CC(=O)OC1)C)C)C(=O)C
SMART[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]32C([H])([H])[H])[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])OC(=O)C1([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C110796
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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