NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundBursehernin
NPACT-IdNPACT00358
IUPAC(2S)-5,7-dihydroxy-2-[3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Synonyms(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem Id94504
ClassLignans
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyIYBDDRJHJMFFBB-JKSUJKDBSA-N
InChi1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
SMILESO1C[C@@H]([C@@H](Cc2cc(OC)c(OC)cc2)C1=O)Cc1cc2OCOc2cc1
SMART[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)C([H])([H])[C@@]1([H])C([H])([H])OC(=O)[C@]1([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H]
CAS No.40456-51-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C023816
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Kingston Chemistry, 
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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