NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundWithanoside IV
NPACT-IdNPACT01019
IUPAC2-[(1S)-1-[(1S,3R,10R,13S)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,D8108,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Synonyms-
PubChem Id11491235
ClassSteroids
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyVUQQGHSDHGOYRH-CUWWNDCNSA-N
InChi1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21?,23?,24?
SMILESO[C@@H]1[C@@]2([C@@H]3[C@@H]([C@H]4[C@@]([C@@H](CC4)[C@@H]([C@@H]4OC(=O)C(=C(C4)C)CO)C)(CC3)C)CC=C2C[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C1)C
SMART[#6][C@@H]([C@@H]1CC[C@H]2[C@H]3CC=C4C[C@H](C[C@H](O)[C@]4([#6])[C@H]3CC[C@]12[#6])O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC([#6])=C(CO)C(=O)O1
CAS No.362472-81-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C523922
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.