NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundReserpic acid
NPACT-IdNPACT00903
IUPAC(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SynonymsReserpinolic acid
PubChem Id65747
ClassAlkaloids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyJVHNBFFHWQQPLL-WOXROFTLSA-N
InChi1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1
SMILESO([C@@H]1[C@H]([C@@H]2[C@@H](CN3[C@H](C2)c2[nH]c4c(c2CC3)ccc(OC)c4)C[C@H]1O)C(=O)O)C
SMART[H]OC(=O)[C@]1([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2([H])C([H])([H])[N@]3C([H])([H])C([H])([H])C4=C(N([H])C5=C4C([H])=C([H])C(OC([H])([H])[H])=C5[H])[C@@]3([H])C([H])([H])[C@]12[H]
CAS No.83-60-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C046455
HIT   C0469
NCI-60 GI50 data   83-60-3
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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