NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound11-beta,13-dihydroparthenolide
NPACT-IdNPACT01058
IUPAC-
Synonyms-
PubChem Id12038773
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyHABDCYTZKFMLRY-QSXVJOPHSA-N
InChi1S/C42H48O14/c1-22-29(54-37(47)27-15-11-9-12-16-27)20-41(39(6,7)49)32(22)33(55-38(48)28-17-13-10-14-18-28)35(52-24(3)44)40(8)30(51-23(2)43)19-31-42(21-50-31,56-26(5)46)34(40)36(41)53-25(4)45/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34-,35-,36-
SMILESO1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](OC(=O)C)C2)([C@@H](OC(=O)C)[C@H](OC(=O)c2ccccc2)C2=C([C@@H](OC(=O)c4ccccc4)C[C@]2([C@H]3OC(=O)C)C(O)(C)C)C)C)C1
SMART[H]O[C@@](C([H])([H])[H])(C([H])([H])[H])[C@]12C(=C(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C1([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[C@@]3(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]
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   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.