General Information of the Compound
Compound ID
CP0041508
Compound Name
6-Methoxy-7-hydroxycoumarin
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Synonyms
.beta.-Methylesculetin
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-
6-Methoxy-7-hydroxycoumarin
6-Methoxyumbelliferone
6-Methylesculetin
6-O-Methylesculetin
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
7-Hydroxy-6-methoxy-2H-chromen-2-one
7-Hydroxy-6-methoxycoumarin
92-61-5
Buxuletin
COUMARIN, 7-HYDROXY-6-METHOXY-
Chrysatropic acid
Escopoletin
Esculetin 6-methyl ether
Esculetin-6-methyl ether
Gelseminic acid
Murrayetin
SCOPOLETIN
Scopoletine
Scopoletol
UNII-KLF1HS0SXJ
beta-Methylesculetin
scopoletin
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Structure
Formula
C10H8O4
Molecular Weight
192.17
Canonical SMILES
COc1cc2ccc(=O)oc2cc1O
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InChI
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
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InChIKey
RODXRVNMMDRFIK-UHFFFAOYSA-N
CAS
92-61-5
Physicochemical Property
logP
1.5072
Rotatable Bonds
1
Heavy Atom Count
14
Polar Areas
59.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5280460
SID: 14797350
ChEMBL ID
CHEMBL71851
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 14581 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( SCOPOLETIN )
Drug Name SCOPOLETIN
Target(s)
Arachidonate 15-lipoxygenase (15-LOX)
 Target Info 
Inhibitor