NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundDemethylencecalin
NPACT-IdNPACT00491
IUPAC1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
SynonymsEupatoriochromene; 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone; 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone
PubChem Id100768
ClassBenzopyranoids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeySVUVYHFYZBCYRF-UHFFFAOYSA-N
InChi1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
SMILESO1C(C=Cc2c1cc(O)c(c2)C(=O)C)(C)C
SMART[H]OC1=C(C([H])=C2C([H])=C([H])[C@@](OC2=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[H]
CAS No.19013-03-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Ambinter, ChemFrog, Kingston Chemistry, 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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