NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundSimalikalactone D
NPACT-IdNPACT00947
IUPAC-
Synonyms2H-3,1-bc]pyran,picras-3-ene-2,16-dione deriv.;Picras-3-ene-2, 13,20-epoxy-1,11,12- trihydroxy-15-(2-methyl-1-oxobutoxy)-,[1.beta.,11.beta.,12.alpha.,15.beta.(R)]-
PubChem Id6711208
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyOKIKYYZNNZCZRX-QIMXXMOASA-N
InChi1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10?,12-,14+,15+,16+,17+,18-,19+,20-,23-,24-,25+/m0/s1
SMILESO1[C@]2([C@H]3[C@]4([C@@H]([C@@]5([C@@H](C[C@H]4OC(=O)[C@@H]3OC(=O)[C@H](CC)C)C(=CC(=O)[C@H]5O)C)C)[C@@H](O)[C@@H]2O)C1)C
SMART[H]O[C@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]3([H])OC(=O)[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]4([H])[C@@]5(OC([H])([H])[C@]34[C@]([H])([C@@]([H])(O[H])[C@]5([H])O[H])[C@@]12C([H])([H])[H])C([H])([H])[H]
CAS No.35321-80-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C024970
HIT   -
NCI-60 GI50 data   35321-80-3
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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