General Information of the Compound
Compound ID
CP0477699
Compound Name
Dihydroethaverine
    Show/Hide
Synonyms
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline
1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
1-Benzyl-3',4',6,7-tetraethoxy-1,2,3,4-tetrahydroisoquinoline
14009-24-6
985-12-6
98QS4N58TW
C24H31NO4
DIHYDROETHAVERINE
Drotaverin
Drotaverina
Drotaverina [INN-Spanish]
Drotaverine
Drotaverine (INN)
Drotaverine [INN]
Drotaverinum
Drotaverinum [INN-Latin]
Drotin
Drotin (TN)
No-Spa
No-shpa
Nospanum
UNII-98QS4N58TW
dihydroisoperparine
drotaverine
isodihydroperparine
    Show/Hide
Structure
Formula
C24H31NO4
Molecular Weight
397.515
Canonical SMILES
CCOc1ccc(\C=C2/NCCc3cc(OCC)c(OCC)cc23)cc1OCC
    Show/Hide
InChI
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-
    Show/Hide
InChIKey
OMFNSKIUKYOYRG-MOSHPQCFSA-N
CAS
14009-24-6
Physicochemical Property
logP
4.9252
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
48.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 1712095
SID: 15054699
ChEMBL ID
CHEMBL551978
DrugBank ID
DB06751
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: PT05334, ATP-binding cassette sub-family C member 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 24500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04542, Bile salt export pump
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 37000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Drotaverine )
Drug Name Drotaverine
Indication
Irritable bowel syndrome
Approved