NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundPulsatillic acid
NPACT-IdNPACT00887
IUPAC(3aS,5bR,8R,11aR,13aR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
Synonyms-
PubChem Id5320798
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyFRBHXYYJMYBCSK-GDWYWKMOSA-N
InChi1S/C30H46O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-22,24,31H,1,7-17H2,2-6H3,(H,33,34)/t19?,20-,21?,22?,24?,26+,27+,28?,29-,30+/m1/s1
SMILESOC(=O)[C@]12[C@@H]([C@@H]3[C@]([C@]4([C@@H]([C@@]5([C@@H](CC4)[C@@](C(=O)CC5)(CO)C)C)CC3)C)(CC1)C)[C@@H](CC2)C(=C)C
SMART[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]
CAS No.-
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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