NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundSitoindoside IX
NPACT-IdNPACT00949
IUPAC-
Synonyms(4|A,5|A,6|A,22r)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl |A-d-glucopyranoside;Sitoindoside IX;Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-27-(beta-D-glucopyranosyloxy)-4,22-dihydroxy-1-oxo-,delta-lactone,(4beta,5beta,6beta,22R)-
PubChem Id189586
ClassSteroids
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyWKCJIGSUKSPCKI-WNXUODGFSA-N
InChi1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,
SMILESO1[C@@]23[C@]([C@@H]4[C@H]([C@H]5[C@@]([C@H](CC5)[C@@H]([C@@H]5OC(=O)C(=C(C5)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C)(CC4)C)C[C@@H]12)(C)C(=O)C=C[C@@H]3O
SMART[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])O[C@]55[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C467020
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Kingston Chemistry, 
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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