Details of the Drug

General Information of Drug (ID: DMJ6PB8)

Drug Name
ETHYLGALLATE
Synonyms
ETHYL GALLATE; 831-61-8; Ethyl 3,4,5-trihydroxybenzoate; Gallic acid ethyl ester; Phyllemblin; Nipagallin A; Progallin A; Ethylgallate; Nipa No. 48; Gallic acid, ethyl ester; Benzoic acid, 3,4,5-trihydroxy-, ethyl ester; NIPA 48; 3,4,5-Trihydroxybenzoic acid ethyl ester; Ethyl-3,4,5-trihydroxybenzoate; Ethylester kyseliny gallove; UNII-235I6UDD3L; NSC 402626; Ethylester kyseliny gallove [Czech]; EINECS 212-608-5; BRN 2116014; CHEMBL453196; 235I6UDD3L; CHEBI:87247; VFPFQHQNJCMNBZ-UHFFFAOYSA-N; NSC402626; AK-94174; Q-100846; Gallic aci
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): 0 Molecular Weight (mw) 198.17
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H10O5
IUPAC Name
ethyl 3,4,5-trihydroxybenzoate
Canonical SMILES
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13250
ChEBI ID
CHEBI:87247
CAS Number
831-61-8
TTD ID
D06CPD
INTEDE ID
DR2373

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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Glucansucrase (gtf106B)
Main DME 		DEWRN24 Q5SBN3_LACRE Substrate [2]
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 Exploring the effects of plant odors, from tree species of differing host quality, on the response of Lymantria dispar males to female sex pheromones. J Chem Ecol. 2017 Mar;43(3):243-253.