NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundAgastenol
NPACT-IdNPACT00220
IUPAC[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate
Synonyms-
PubChem Id21635715
ClassLignans
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsCASP3 |   All | 
Properties Physical   Elemental  Topological
InChi KeyNYOJCGUMMQIVQV-IKZXVXKRSA-N
InChi1S/C27H26O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11+/t21-,26+/m1/s1
SMILESO1[C@H]([C@@H](/C(=Cc2cc(OC)c(O)cc2)/C1)COC(=O)c1ccc(O)cc1)c1cc(OC)c(O)cc1
SMART[#6]OC1=C(O)C=CC(C=C2/CO[C@H]([C@@H]2COC(=O)C2=CC=C(O)C=C2)C2=CC(O[#6])=C(O)C=C2)=C1
CAS No.413615-34-6
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   C456055
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.