NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundTithofolinolide
NPACT-IdNPACT00978
IUPAC[(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
Synonyms-
PubChem Id10938482
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUABMYELNJDXARW-SYUVKRIKSA-N
InChi1S/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1
SMILESO1[C@@H]2[C@@H]3[C@@](C[C@@H](OC(=O)C(C)C)[C@H]2C(=C)C1=O)([C@H](O)C[C@H](OC(=O)C)[C@]3(O)C)C
SMART[#6][C@H]([#6])C(=O)O[C@@H]1C[C@@]2([#6])[C@H](O)C[C@H](OC([#6])=O)[C@@]([#6])(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C457142
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
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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