NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundAllobetulin
NPACT-IdNPACT00230
IUPAC1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Synonyms19beta,28-Epoxy-18alpha-oleanan-3beta-ol
PubChem Id11954143
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyBZNIIOGSANMIET-MZWAYPSQSA-N
InChi1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,24?,27-,28+,29+,30+/m0/s1
SMILESO1[C@@H]2[C@@H]3[C@@H]4[C@]([C@]5([C@@H]([C@@]6([C@@H](CC5)C([C@@H](O)CC6)(C)C)C)CC4)C)(CC[C@]3(CCC2(C)C)C1)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(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@@]5([H])OC([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[H]
CAS No.1617-72-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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