NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundReissantins D
NPACT-IdNPACT00899
IUPAC(1S,2S,5S,6S,7R,8S,9R,12R)-5-Acetoxy-2,8,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate
Synonyms(3R,4S,5R,5aS,6S,9S,9aS,10R)-6-(acetyloxy)-4,9,10-trihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-5-yl benzoate;2H-3,9a-methano-1-benzoxepin-4,5,6,9,10-pentol, octahydro-2,2,5a,9-tetramethyl-, 6-acetate 5-benzoate,(3R,4S,5R,5aS,6S,9S,9aS,10R)-
PubChem Id10343634
ClassTerpenoids
In-vitro anticancer activity 6 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyCMSNKLSCKFKAGB-HPYSGJSDSA-N
InChi1S/C24H32O8/c1-13(25)30-15-11-12-22(4,29)24-18(27)16(21(2,3)32-24)17(26)19(23(15,24)5)31-20(28)14-9-7-6-8-10-14/h6-10,15-19,26-27,29H,11-12H2,1-5H3/t15-,16+,17-,18+,19-,22-,23-,24-/m0/s1
SMILESO1[C@@]23[C@]([C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@H]([C@H]2O)C1(C)C)([C@@H](OC(=O)C)CC[C@@]3(O)C)C
SMART[#6]C(=O)O[C@H]1CC[C@]([#6])(O)[C@@]23O[C@@]([#6])([#6])[C@@H]([C@H]2O)[C@H](O)[C@H](OC(=O)C2=CC=CC=C2)[C@]13[#6]
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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