Navigation

name Structure Reference Source Properties Activities Metabolism

Pyridoxal

AlkaPlorer ID: AK007516

Synonym: None

IUPAC Name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

Structure

SMILES: CC1=NC=C(CO)C(C=O)=C1O

copy

InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

copy

InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria

Properties Information

Molecule Weight: 167.164

TPSA？: 70.42

MolLogP？: 0.4004199999999998

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 79432.8 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 14125.4 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 31622.8 nM None
Homo sapiens Aldehyde oxidase Ki 30000.0 nM 10.1021/jm00177a018
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 89125.1 nM None
Homo sapiens DNA polymerase kappa Potency 23778.1 nM None
Homo sapiens Geminin Potency 13335.9 nM None
Homo sapiens Histone acetyltransferase GCN5 Potency 31622.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -54.33 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.37 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 19952.6 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 31622.8 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Prelamin-A/C Potency 31622.8 nM None
Homo sapiens Pyridoxal kinase Km 59000.0 nM 10.1021/np9005019
Mus musculus Mus musculus Cures 33.0 % 10.1021/jm00177a018
Mus musculus Mus musculus ILC 164.0 % 10.1021/jm00177a018
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2466 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
None ADMET Cmax 18.0 nM 10.1021/acs.jmedchem.0c01177
None ADMET Cmax 280.0 nM 10.1021/acs.jmedchem.0c01177
None ADMET Drugexcretion 1.2 umol 10.1021/acs.jmedchem.0c01177
None ADMET Drugexcretion 1.6 umol/hr 10.1021/acs.jmedchem.0c01177
None ADMET TIME 1.0 hr 10.1021/acs.jmedchem.0c01177
None ADMET Tmax 0.5 hr 10.1021/acs.jmedchem.0c01177
None ADMET Tmax 1.0 hr 10.1021/acs.jmedchem.0c01177
None No relevant target LogP -1.182 None 10.1021/np9005019
None Unchecked Ac50 7.079 uM None
None Unchecked Ac50 8.913 uM None
None Unchecked AC50 7079.5 nM None
None Unchecked AC50 8912.5 nM None
None Unchecked Ki 670000.0 nM 10.1016/j.bmcl.2011.08.123
None Unchecked Ki 1120000.0 nM 10.1016/j.bmcl.2011.08.123
None Unchecked Ki 2800000.0 nM 10.1016/j.bmcl.2011.08.123
None Unchecked Potency 12589.3 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT013527 C[C@H](N)C(=O)O.Cc1ncc(CO)c(C=O)c1O>>CC(=O)C(=O)O.Cc1ncc(CO)c(CN)c1O None
AKRT015293 Cc1ncc(CO)c(C=O)c1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT015294 Cc1ncc(CO)c(C=O)c1O>>Cc1ncc(CO)c(C(=O)O)c1O R01709
AKRT015295 Cc1ncc(CO)c(C=O)c1O>>Cc1ncc(CO)c(CN)c1O R01710
AKRT015296 Cc1ncc(CO)c(C=O)c1O>>Cc1ncc(CO)c(CO)c1O PYRIDOXINE-4-DEHYDROGENASE-RXN
AKRT015297 Cc1ncc(CO)c(C=O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O PYRIDOXKIN-RXN
AKRT015298 Cc1ncc(CO)c(C=O)c1O>>Cc1ncc2c(c1O)C(=O)OC2 PYRIDOXAL-4-DEHYDROGENASE-RXN
AKRT015301 Cc1ncc(CO)c(CN)c1O>>Cc1ncc(CO)c(C=O)c1O R01710
AKRT015307 Cc1ncc(CO)c(CO)c1O>>Cc1ncc(CO)c(C=O)c1O PYRIDOXINE-4-OXIDASE-RXN
AKRT015325 Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>Cc1ncc(CO)c(C=O)c1O 3.1.3.74-RXN
AKRT015465 Cc1ncc2c(c1O)C(=O)OC2>>Cc1ncc(CO)c(C=O)c1O R01707