NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound4-(1-hydroxy-2,2-dimethylcyclpropanone)-2,3-dihydrowithaferin A
NPACT-IdNPACT00148
IUPAC-
Synonyms-
PubChem Id10984509
ClassSteroids
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyULRJIYSLHJKKKN-LSERRASTSA-N
InChi1S/C33H46O7/c1-16-13-23(38-29(37)19(16)15-34)17(2)20-7-8-21-18-14-26-33(40-26)25(39-28-27(36)30(28,3)4)10-9-24(35)32(33,6)22(18)11-12-31(20,21)5/h17-18,20-23,25-26,28,34H,7-15H2,1-6H3/t17-,18-,20+,21-,22-,23?,25-,26+,28?,31+,32-,33+/m0/s1
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)(CC4)C)C[C@@H]12)(C(=O)CC[C@@H]3O[C@@H]1C(C1=O)(C)C)C
SMART[#6][C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@H](CCC(=O)[C@]4([#6])[C@H]3CC[C@]12[#6])O[C@H]1C(=O)[C@@]1([#6])[#6])[C@H]1CC([#6])=C(CO)C(=O)O1
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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