NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compoundhelenalin
NPACT-IdNPACT01220
IUPAC-
Synonyms6alpha,8beta-Dihydroxy-4-oxoambrosa-2,11(13)-dien-12-oic acid 12,8-lactone;Ambrosa-2,11(13)-dien-12-oic acid, 6-alpha,8-beta-dihydroxy-4-oxo-, 12,8-lactone;Ambrosa-2,11(13)-dien-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone;(3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-Octahydro-4-hydroxy-4abeta,8 alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione;Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))-;
PubChem Id23205
ClassTerpenoids
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy No
TargetsCASP8 | CYCS | FASLG |   All | 
Properties Physical   Elemental  Topological
InChi KeyZVLOPMNVFLSSAA-XEPQRQSNSA-N
InChi1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
SMILESO1[C@H]2[C@H]([C@H](O)[C@]3([C@H]([C@@H](C2)C)C=CC3=O)C)C(=C)C1=O
SMART[H]O[C@@]1([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])C([H])=C([H])C(=O)[C@@]12C([H])([H])[H]
CAS No.6754-13-8
Structure
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Cross Refrence in other databases
Super Natural   006754138
CTD   C001329
HIT   -
NCI-60 GI50 data   6754-13-8
Suppliers ABI Chem, Ambinter, Therapeutic Targets Database, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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