NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundDigitoxigenin
NPACT-IdNPACT00503
IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SynonymsDigitoxigenin;Cerberigenin;Evonogenin;Thevetigenin;Echujetin;5beta,20(22)-Cardenolide-3beta,14-diol;3beta,14-Dihydroxy-5beta,20(22)-cardenolide;5.beta.-Card-20(22)-enolide,14-dihydroxy-;3-BETA,14-BETA-CARD-20(22)-ENOLIDE;3,14,21-Trihydroxy-20(22)-norcholenic acid lactone;3-beta,14beta-dihydroxy-5-beta-card-20(22)-enolide;3.beta.,14-Dihydroxy-5.beta.-card-20(22)-enolide;.delta.20:22-3,21-Trihydroxynorcholenic acid lactone;.delta.-sup(20:22)-3,21-Trihydroxynorcholenic acid lactone;3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
PubChem Id4369270
ClassSteroids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyXZTUSOXSLKTKJQ-CESUGQOBSA-N
InChi1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
SMILESO[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H](CC2)C1=CC(=O)OC1)C
SMART[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])C(=O)OC4([H])[H])C([H])([H])C([H])([H])[C@]32O[H])C1([H])[H]
CAS No.143-62-4
Structure
Download

Cross Refrence in other databases
Super Natural   000143624
CTD   D004073
HIT   -
NCI-60 GI50 data   143-62-4
Suppliers Ambinter, MolPort, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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