Details of the Drug

General Information of Drug (ID: DMXLGUS)

Drug Name

OCTYL_GALLATE

Synonyms

Octyl gallate; 1034-01-1; Octyl 3,4,5-trihydroxybenzoate; n-Octyl gallate; Progallin O; Stabilizer GA 8; n-Octylgallate; Gallic acid n-octyl ester; Gallic acid, octyl ester; Gallic acid octyl ester; BENZOIC ACID, 3,4,5-TRIHYDROXY-, OCTYL ESTER; Oktylester kyseliny gallove; GA 8 (VAN); NSC 97419; n-Octyl ester of 3,4,5-trihydroxybenzoic acid; OCTYLGALLATE; UNII-079IIA2811; Oktylester kyseliny gallove [Czech]; EINECS 213-853-0; BRN 2132305; E311; CHEMBL277346; GA 8; CHEBI:83631; NRPKURNSADTHLJ-UHFFFAOYSA-N; 079IIA2811; Gallic acid oct

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

282.33

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H22O5
IUPAC Name: octyl 3,4,5-trihydroxybenzoate
Canonical SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI: InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 61253
ChEBI ID: CHEBI:83631
CAS Number: 1034-01-1
TTD ID: D02ZSX

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aldo-keto reductase family 1 member C1 (AKR1C1)	OTQKR4CM	AK1C1_HUMAN	Gene/Protein Processing	[2]
Aldo-keto reductase family 1 member C2 (AKR1C2)	OTQ2XMO3	AK1C2_HUMAN	Gene/Protein Processing	[2]
Aldo-keto reductase family 1 member C3 (AKR1C3)	OTU2SXBA	AK1C3_HUMAN	Gene/Protein Processing	[2]
Aldo-keto reductase family 1 member C4 (AKR1C4)	OTW2MMOF	AK1C4_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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	Initro CAPE inhibitory activity towards human AKR1C3 and the molecular basis. Chem Biol Interact. 2016 Jun 25;253:60-5.