NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundSquamocin
NPACT-IdNPACT00955
IUPAC4-[13-hydroxy-13-[5-[5-(6-methyldodecan-2-yl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Synonyms2(5H)-Furanone, 3-(13-(5'-(1,5-dimethylundecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-;4-[13-hydroxy-13-[5-[5-(6-methyldodecan-2-yl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem Id129116
ClassPolyketides
In-vitro anticancer activity 7 cancer cell lines
In-Vivo anticancer activity No
TargetsAURKB | BAD | BAX | CASP3 | CASP8 | CASP9 | MAPK1 | MAPK8 | PARP1 | RPS6KA5 |   All | 
Properties Physical   Elemental  Topological
InChi KeyYDALDJGZOJJJLD-UHFFFAOYSA-N
InChi1S/C39H70O5/c1-5-6-7-16-20-30(2)21-19-22-31(3)35-25-27-37(43-35)38-28-26-36(44-38)34(40)24-18-15-13-11-9-8-10-12-14-17-23-33-29-32(4)42-39(33)41/h29-32,34-38,40H,5-28H2,1-4H3
SMILESO1[C@H]([C@@H]2O[C@@H](CC2)[C@@H](O)CCCCCCCCCCCCC2=C[C@H](OC2=O)C)CC[C@H]1[C@@H](CCC[C@@H](CCCCCC)C)C
SMART[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])[C@]([H])(OC1=O)C([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]1([H])O[C@@]([H])(C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
CAS No.120298-30-8
Structure
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Cross Refrence in other databases
Super Natural   120298308
CTD   C059660
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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