NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin 3-O-alpha-L-arabinopyranoside
NPACT-IdNPACT00652
IUPAC(4aS,6aR,6aS,6bR,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SynonymsCauloside A;Leontoside A;3-O-Arabinopyranosylhederagenin
PubChem Id159813
ClassTerpenoids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyQUBNLZCADIYAFW-LWXWVVBESA-N
InChi1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23?,24-,25+,26+,27-,28+,31+,32?,33-,34-,35+/m1/s1
SMILESO([C@@H]1C(C2[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)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
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@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@]([#6])(CO)[C@@H]5CC[C@@]34[#6])[C@H]2C1)C(O)=O
CAS No.17184-21-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C516285
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Amadis Chemical, Kingston Chemistry, 
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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