NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundFumarprotocetraric acid
NPACT-IdNPACT01211
IUPAC-
Synonyms10-formyl-3,9-dihydroxy-4-[[(E)-4-hydroxy-4-oxobut-2-enoyl]oxymethyl]-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid;2-butenedioic acid, mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester, (2E)-;9-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid;
PubChem Id5317419
ClassUnknown
In-vitro anticancer activtiy 6 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyVEGGRTFDFMUBPD-ONEGZZNKSA-N
InChi1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
SMILESO1c2c(OC(=O)c3c1c(c(O)cc3C)C=O)c(c(O)c(c2C)C(=O)O)COC(=O)/C=C/C(=O)O
SMART[H]OC(=O)C([H])=C(/[H])C(=O)OC([H])([H])C1=C(O[H])C(C(=O)O[H])=C(C2=C1OC(=O)C1=C(O2)C(C([H])=O)=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])[H]
CAS No.489-50-9
Structure
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Cross Refrence in other databases
Super Natural   000489509
CTD   C026307
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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