H6N

Protocatechuic aldehyde

Created:	2018-11-18
Last modified:	2024-09-27

Find Related PDB Entry
7 entries where H6N is found as a standalone ligand1 entries where H6N is covalently linked to polymer or other heterogen groups

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Protocatechuic aldehyde
Systematic Name (OpenEye OEToolkits)	3,4-bis(oxidanyl)benzaldehyde
Formula	C₇ H₆ O₃
Molecular Weight	138.121
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(C=O)cc1O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1C=O)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(C=O)cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1C=O)O)O
InChI	InChI	1.03	InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKey	InChI	1.03	IBGBGRVKPALMCQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11268
Name	Protocatechualdehyde
Groups	experimental
Description	Also known as protocatechuic aldehyde, protocatechualdehyde is a naturally-occuring phenolic aldehyde that is found in barley, green cavendish bananas, grapevine leaves and root of the herb S. miltiorrhiza [A27224]. Protocatechualdehyde possesses antiproliferative and pro-apoptotic properties against human breast cancer cells and colorectal cancer cells by reducing the expression of pro-oncogenes β-catenin and cyclin D1.
Synonyms	Rancinamycin IV 3,4-dihydroxybenzaldehyde Protocatechualdehyde Protocatechuic aldehyde
Brand Names	O Hui White Extreme Cellight
Categories	Aldehydes Anticoagulants Benzene Derivatives Hematologic Agents Phenols
CAS number	139-85-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Amine oxidase [flavin-containing] B	MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQK...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682