NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compoundvulgarin
NPACT-IdNPACT01379
IUPAC-
SynonymsVulgarin;Tauremisin;Tauremizin;Barrelin;;Judaicin (sesquiterpene);Judaicin (eudesmane naphthofuran);3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione;Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-;3162-56-9
PubChem Id94253
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNGPDZEACIWDCKX-WUDKWMPASA-N
InChi1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1
SMILESO1[C@@H]2[C@@H]3[C@@](CC[C@H]2[C@@H](C1=O)C)(C(=O)C=C[C@]3(O)C)C
SMART[H]O[C@@]1(C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C(=O)O[C@]3([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]
CAS No.3162-56-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C474733
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, AKos Consulting & Solutions, Ambinter, Kingston Chemistry, MolPort, Vitas-M Laboratory, 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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