NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound3-beta-acetoxy-8-beta-isobutyryloxyreynosin
NPACT-IdNPACT00121
IUPAC[(3aR,4R,5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
Synonyms-
PubChem Id9977821
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyZUUNDLVXTQYYJK-FBGIEJIUSA-N
InChi1S/C21H28O7/c1-9(2)19(24)27-14-8-21(6)15(23)7-13(26-12(5)22)10(3)17(21)18-16(14)11(4)20(25)28-18/h9,13-18,23H,3-4,7-8H2,1-2,5-6H3/t13-,14+,15+,16+,17+,18-,21-/m0/s1
SMILESO1[C@@H]2[C@@H]3[C@@](C[C@@H](OC(=O)C(C)C)[C@H]2C(=C)C1=O)([C@H](O)C[C@H](OC(=O)C)C3=C)C
SMART[#6][C@H]([#6])C(=O)O[C@@H]1C[C@@]2([#6])[C@H](O)C[C@H](OC([#6])=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
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   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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