NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundNimbolide
NPACT-IdNPACT00815
IUPAC18,24-Dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid, 7,15:21,23-diepoxy-6-hydroxy-4,8-dimethyl-1-oxo-, gamma-lactone, methyl ester, (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-
Synonyms(4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-
PubChem Id100017
ClassTerpenoids
In-vitro anticancer activtiy 7 cancer cell lines
In-Vivo anticancer activtiy No
TargetsAPAF1 | BAD | BAX | BCL2 | BCL2L1 | BID | BIRC2 | BIRC3 | birc5a | CASP2 | CASP3 | CASP6 | CASP8 | CASP9 | CCNE1 | CDK2 | CDKN1A | CFLAR | CHEK-2 | CycA | CYCS | IKBKB | IKBKE | MCL1 | NFKB1 | NFKBIA | PARP1 | PCNA | RAD17 | ROS1 | TNFRSF10A | TNFRSF10B | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeyJZIQWNPPBKFOPT-UHFFFAOYSA-N
InChi1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3
SMILESO1[C@H]2[C@@]([C@@H]([C@@]3([C@@H]4[C@@H]2OC(=O)[C@@]4(C=CC3=O)C)C)CC(=O)OC)(C2=C([C@@H](C[C@@H]12)c1ccoc1)C)C
SMART[#6]OC(=O)C[C@H]1[C@]2([#6])[C@H](O[C@@H]3C[C@H](C([#6])=C23)C2=COC=C2)[C@H]2OC(=O)[C@]3([#6])C=CC(=O)[C@@]1([#6])[C@H]23
CAS No.25990-37-8
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C042198
HIT   -
NCI-60 GI50 data   25990-37-8
Suppliers AAA Chemistry, 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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