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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

338.4

Logarithm of the Partition Coefficient (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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
DnaJ homolog subfamily B member 4 (DNAJB4)	OTUD01BK	DNJB4_HUMAN	Gene/Protein Processing	[2]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[2]
Neurogenic locus notch homolog protein 3 (NOTCH3)	OTMVVA7F	NOTC3_HUMAN	Gene/Protein Processing	[3]
Phorbol-12-myristate-13-acetate-induced protein 1 (PMAIP1)	OTXEE550	APR_HUMAN	Gene/Protein Processing	[3]

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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	An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.
3	Prediction of the contact sensitizing potential of chemicals using analysis of gene expression changes in human THP-1 monocytes. Toxicol Lett. 2010 Nov 10;199(1):51-9.