Details of the Drug

General Information of Drug (ID: DMV5RZM)

Drug Name
N-dodecylgallate
Synonyms
Dodecyl gallate; Lauryl gallate; 1166-52-5; Dodecyl 3,4,5-trihydroxybenzoate; Nipagallin LA; Progallin LA; Gallic acid, dodecyl ester; Gallic acid, lauryl ester; n-Dodecyl gallate; n-dodecylgallate; BENZOIC ACID, 3,4,5-TRIHYDROXY-, DODECYL ESTER; Gallic Acid Dodecyl Ester; Lauryl 3,4,5-trihydroxybenzoate; antioxidant E 312; E-312 antioxidant; E 312 antioxidant; Dodecylester kyseliny gallove; antioxidant E-312; NSC 133463; CCRIS 5568; GALLIC ACID LAURYL ESTER; UNII-45612DY463; EINECS 214-620-6; Dodecylester kyseliny gallove [Czech
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 338.4
Topological Polar Surface Area (xlogp) 5.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H30O5
IUPAC Name
dodecyl 3,4,5-trihydroxybenzoate
Canonical SMILES
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
InChIKey
RPWFJAMTCNSJKK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14425
CAS Number
1166-52-5
TTD ID
D0VS1V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene monooxygenase (SQLE) TTE14XG ERG1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Squalene monooxygenase (SQLE) DTT SQLE 7.14E-03 0.45 2.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug;64(8):1010-4.
2 Characterization of squalene epoxidase activity from the dermatophyte Trichophyton rubrum and its inhibition by terbinafine and other antimycotic agents. Antimicrob Agents Chemother. 1996 Feb;40(2):443-7.
3 Effects of squalene epoxidase inhibitors on Candida albicans. Antimicrob Agents Chemother. 1992 Aug;36(8):1779-81.
4 Synthesis and biological activity of a novel squalene epoxidase inhibitor, FR194738. Bioorg Med Chem Lett. 2004 Feb 9;14(3):633-7.
5 Squalene epoxidase as hypocholesterolemic drug target revisited. Prog Lipid Res. 2003 Jan;42(1):37-50.