NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundZhankuic acid A
NPACT-IdNPACT01033
IUPAC(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
Synonyms-
PubChem Id10600386
ClassTerpenoids
In-vitro anticancer activity 10 cancer cell lines
In-Vivo anticancer activity No
TargetsBCL2 | CASP3 | PARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyDVORYMAGXQGBQK-JQSSRXJYSA-N
InChi1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21?,28+,29-/m1/s1
SMILESO=C1C[C@]2([C@@H](CC[C@@H]2[C@@H](CCC(=C)[C@H](C)C(=O)O)C)C2=C1[C@@]1([C@H](CC2=O)[C@@H](C(=O)CC1)C)C)C
SMART[H]OC(=O)[C@]([H])(C(=C(/[H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3=O)C([H])([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C098367
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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