Details of the Drug

General Information of Drug (ID: DMAW0R7)

Drug Name

PELARGONIDIN CHLORIDE

Synonyms

Pelargonidin chloride; Pelargonidin; 134-04-3; Pelargonidol chloride; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride; UNII-DFL6200791; 3,4',5,7-Tetrahydroxyflavylium chloride; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride; CHEBI:28510; DFL6200791; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride; 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride; CHEMBL591036; 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol chloride; C15H11O5.Cl; EINECS 205-127-7; pelargonidine chloride

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

306.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C15H11ClO5
IUPAC Name: 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride
Canonical SMILES: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
InChI: InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
InChIKey: YPVZJXMTXCOTJN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 67249
ChEBI ID: CHEBI:28510
CAS Number: 134-04-3
TTD ID: D0O3DI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lactoylglutathione lyase (GLO1)	TTV9A7R	LGUL_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aryl hydrocarbon receptor (AHR)	OTFE4EYE	AHR_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Delphinidin, a dietary anthocyanidin in berry fruits, inhibits human glyoxalase I. Bioorg Med Chem. 2010 Oct 1;18(19):7029-33.
2	Effects of anthocyanins on the AhR-CYP1A1 signaling pathway in human hepatocytes and human cancer cell lines. Toxicol Lett. 2013 Jul 31;221(1):1-8.
3	Pelargonidin activates the AhR and induces CYP1A1 in primary human hepatocytes and human cancer cell lines HepG2 and LS174T. Toxicol Lett. 2013 Apr 26;218(3):253-9.