NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin 28-O-beta-D-glucopyranosyl ester
NPACT-IdNPACT00648
IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](4aS,6aR,6aS,6bR,8aR,9S,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-carboxylate
Synonyms28-O-Glucopyranosylepiederagenin;28-Glu-epiederagenin
PubChem Id127026
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyWJMMBVSOQPALFO-ZHMISSTASA-N
InChi1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33+,34+,35+,36-/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@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C)(CC2)C)(CC1)C)(CO)C
SMART[#6][C@]1([#6])CC[C@@]2(CC[C@]3([#6])C(=CC[C@@H]4[C@@]5([#6])CC[C@H](O)[C@]([#6])(CO)[C@@H]5CC[C@@]34[#6])[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CAS No.146728-78-1
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
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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