NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundHederagenin 3-O-{O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside}
NPACT-IdNPACT00650
IUPAC-
Synonyms-
PubChem Id-
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyAMXYFWUYMQOLRN-VACCTXKESA-N
InChi1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H
SMILESC1CC([C@@]([C@H]2C1([C@@H]1C(CC2)([C@]2(C(=CC1)C1C(CC2)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)CO)OC1OCC(C(C1OC1C(C(C(C(O1)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
SMART[H][C@]12C[C@@]([#6])([#6])CC[C@@]1(CC[C@]1([#6])C2=CC[C@]2([H])[C@@]3([#6])CC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H]([#6])[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]([#6])(CO)[C@]3([H])CC[C@]12[#6])C(O)=O
CAS No.-
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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