NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundChebulinic acid
NPACT-IdNPACT00416
IUPAC1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Synonyms[(3s,3as,4s,7r,8r,10s,11r,17s)-3,15,16-trihydroxy-2,5,13-trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-2,3,3a,4,5,7,8,10,11,13-decahydro-7,11-methano[1,4,7]trioxacyclotridecino[11,10,9-de]chromen-4-yl]acetic acid ;beta-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)-4-hydroxy-1,2,4-butanetricarboxylic acid, 1,3,6-tris(3,4,5-trihydroxybenzoate)
PubChem Id72284
ClassTannin
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsGATA1 | GATA2 | HBG1 | HMBS | NFE2 |   All | 
Properties Physical   Elemental  Topological
InChi KeyYGVHOSGNOYKRIH-FJPMMHPYSA-N
InChi1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34
SMILESO1[C@@H]([C@H]2OC(=O)[C@H]([C@H]3c4c(C(=O)O[C@H]([C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)cc(O)c(O)c4OC(=O)[C@H]3O)CC(=O)O)COC(=O)c1cc(O)c(O)c(O)c1
SMART[H]OC(=O)C([H])([H])[C@]1([H])C(=O)O[C@@]2([H])[C@]([H])(OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3[H])[C@@]([H])(OC(=O)C3=C([H])C(O[H])=C(O[H])C4=C3[C@@]1([H])[C@]([H])(O[H])C(=O)O4)[C@]([H])(OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H])O[C@]2([H])C([H])([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]
CAS No.18942-26-2
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C103481
HIT   C0197
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Kingston Chemistry, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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