NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundSquamostatin-B
NPACT-IdNPACT00958
IUPAC4-[9-[(5R)-5-[(1R,4R)-4-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Synonyms-
PubChem Id10439116
ClassPolyketides
In-vitro anticancer activtiy 5 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyHKIHGTSLUYNNHM-JGKRWQKBSA-N
InChi1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27?,29?,30?,31-,32+,33+,34+,35+,36+/m0/s1
SMILESO1[C@H](CC[C@@H]1[C@@H](O)CCC[C@H](O)CCCCCC)[C@H](O)CC[C@@H](O)[C@@H]1O[C@@H](CC1)CCCCCCCCCC1=C[C@H](OC1=O)C
SMART[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]1([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])C2=C([H])[C@]([H])(OC2=O)C([H])([H])[H])C([H])([H])C1([H])[H]
CAS No.152323-84-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C481169
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
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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