Record No. 1 of 2

ID3439
NameTretoquinol
Pubchem ID656634
KEGG IDD01978
SourceN/A
TypeUnknown
FunctionBronchodilator
Drug Like PropertiesNo
Molecular Weight381.85
Exact mass381.134301
Molecular formulaC19H24ClNO5
XlogPN/A
Topological Polar Surface Area80.2
H-Bond Donor4
H-Bond Acceptor6
Rotational Bond Count5
IUPAC Name(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.Cl
Isomeric SMILECOC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O.Cl
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Record No. 2 of 2

ID3440
NameTretoquinol
Pubchem ID65772
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionBronchodilator
Drug Like PropertiesYes
Molecular Weight345.39
Exact mass345.157623
Molecular formulaC19H23NO5
XlogP2.5
Topological Polar Surface Area80.2
H-Bond Donor3
H-Bond Acceptor6
Rotational Bond Count5
IUPAC Name(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECOC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O
Isomeric SMILECOC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O
Drugpediawiki
References1. Source  
2. Function  
3. All Records