NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCrocin
NPACT-IdNPACT00444
IUPAC5-methylindolo[3,2-b]quinoline
SynonymsGardenia Yellow; Saffron; Crocin 1; Crocetin digentiobiose ester
PubChem Id5281233
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity Yes
TargetsGCLC |   All | 
Properties Physical   Elemental  Topological
InChi KeySEBIKDIMAPSUBY-RTJKDTQDSA-N
InChi1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b
SMILESO1[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=CC(=CC=CC=C(C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C)/C)C)/C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
SMART[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)C(=C(/[H])C([H])=C(/[H])C(=C(/[H])C([H])=C(/[H])C([H])=C(C([H])=C(/[H])C([H])=C(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.42553-65-1
Structure
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Cross Refrence in other databases
Super Natural   042553651
CTD   C029036
HIT   C0356
NCI-60 GI50 data   -
Suppliers ABI Chem, IS Chemical Technology, R&D Chemicals, 
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.