NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundScopoletin
NPACT-IdNPACT00941
IUPAC7-hydroxy-6-methoxychromen-2-one
SynonymsGelseminic acid; Chrysatropic acid; 6-Methylesculetin; Murrayetin; Scopoletine; Scopoletol; Escopoletin; beta-Methylesculetin
PubChem Id5280460
ClassBenzopyranoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy Yes
TargetsAHR | birc5a | CASP3 | CCND1 | CYPIA1 | MMP2 | MYC | PCNA | STAT3 | TIMP2 | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeyRODXRVNMMDRFIK-UHFFFAOYSA-N
InChi1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
SMILESo1c2c(cc(OC)c(O)c2)ccc1=O
SMART[H]OC1=C(OC([H])([H])[H])C([H])=C2C([H])=C([H])C(=O)OC2=C1[H]
CAS No.92-61-5
Structure
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Cross Refrence in other databases
Super Natural   000092615
CTD   D012603
HIT   -
NCI-60 GI50 data   92-61-5
Suppliers ABI Chem, AKos Consulting & Solutions, Amadis Chemical, Ambinter, Biosynth, ChemExper Chemical Directory, ChemFrog, Chemical Synthesis Database, IS Chemical Technology, MolPort, MP Biomedicals, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, TimTec, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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