NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundErythrodiol
NPACT-IdNPACT00564
IUPAC(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SynonymsOlean-12-ene-3beta,28-diol;3beta)-Olean-12-ene-3,28-diol;3beta-Erythrodiol
PubChem Id101761
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsCASP3 |   All | 
Properties Physical   Elemental  Topological
InChi KeyPSZDOEIIIJFCFE-OSQDELBUSA-N
InChi1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
SMILESO[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@@](CC4)(CCC(C3)(C)C)CO)C)(CC2)C)(CC1)C)(C)C
SMART[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]
CAS No.545-48-2
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C077953
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Ambinter, ChemMol, Sigma-Aldrich, ZINC, 
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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