NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundTrichothecolone
NPACT-IdNPACT01354
IUPAC-
Synonyms(4beta)-12,13-Epoxy-4-hydroxytrichothec-9-en-8-one;Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, (4beta)-
PubChem Id107974
ClassTerpenoids
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyBURHPZJXARNGQY-YNBGEIFUSA-N
InChi1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14?,15?/m1/s1
SMILESO1C2(C3([C@@]4([C@H](O[C@@H]2C[C@H]3O)C=C(C(=O)C4)C)C)C)C1
SMART[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@]3([H])C([H])=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]21OC1([H])[H])C([H])([H])[H]
CAS No.2199-06-6
Structure
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Cross Refrence in other databases
Super Natural   002199066
CTD   C048128
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
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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