NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin
NPACT-IdNPACT00647
IUPAC(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SynonymsCaulosapogenin;Hederagenol;Astrantiagenin E;Hederagenic acid
PubChem Id73299
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyPGOYMURMZNDHNS-MYPRUECHSA-N
InChi1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILESO[C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@@](CC4)(CCC(C3)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(CO)C
SMART[H]OC(=O)[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])O[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.465-99-6
Structure
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Cross Refrence in other databases
Super Natural   000465996
CTD   C025763
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Ambinter, ChemMol, R&D Chemicals, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
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