NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundInuviscolide
NPACT-IdNPACT01237
IUPAC-
Synonyms(3aS,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one;
PubChem Id176489
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
Targetsbirc5a | CCNB1 | CDK1 | CDKN1A | NFKB1 | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeyGTYUWNQOOLJZBM-XLFUENPSSA-N
InChi1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1
SMILESO[C@]1([C@H]2[C@H](CC1)C(=C)C[C@@H]1OC(=O)C(=C)[C@H]1C2)C
SMART[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(=C(/[H])[H])C([H])([H])[C@]3([H])OC(=O)C(=C([H])[H])[C@@]3([H])C([H])([H])[C@@]12[H]
CAS No.63109-30-8
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C458886
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 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

 






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