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
CHEMBL87247
CAS Number
831-61-8
TTD ID
D06CPD
INTEDE ID
DR2373
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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]
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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.