NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundRemangilones C
NPACT-IdNPACT00902
IUPAC(4aR,6aR,6bS,7R,8aS,12aR,14aR,14bR)-3,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,4a,5,6,7,8a,9,10,12,12a,14,14a-dodecahydropicene-2,8-dione
Synonyms-
PubChem Id397856
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyQQWIUBKPPNCYMY-JHYKCHHWSA-N
InChi1S/C28H40O4/c1-15-18-10-12-27(5)21(26(18,4)14-20(29)22(15)30)8-7-19-17-13-25(2,3)11-9-16(17)23(31)24(32)28(19,27)6/h7,16-18,21,24,30,32H,8-14H2,1-6H3/t16-,17+,18-,21+,24-,26-,27+,28-/m0/s1
SMILESO[C@@H]1[C@]2([C@]3([C@@H]([C@@]4([C@@H](CC3)C(=C(O)C(=O)C4)C)C)CC=C2[C@H]2[C@@H](C1=O)CCC(C2)(C)C)C)C
SMART[H]OC1=C(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C4[C@]5([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])C(=O)[C@]([H])(O[H])[C@@]34C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1=O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C119162
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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