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name Structure Reference Source Properties Activities Metabolism

Pyridoxal Phosphate

AlkaPlorer ID: AK002817

Synonym: None

IUPAC Name: (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Structure

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

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InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

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InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N

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Source

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

Properties Information

Molecule Weight: 247.143

TPSA？: 116.95

MolLogP？: 0.5174199999999998

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 6681.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 8661.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dihydroorotase Activity 170.0 % 10.1016/0960-894X(96)00452-0
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10321.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -4.03 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 9.91 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 19952.6 nM None
Homo sapiens Low molecular weight phosphotyrosine protein phosphatase Ki 13000.0 nM 10.1016/j.bmcl.2020.127342
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens P2X purinoceptor 1 IC50 10000.0 nM 10.1016/j.bmc.2013.01.073
Homo sapiens P2X purinoceptor 2 EC50 39500.0 nM 10.1021/jm020046y
Homo sapiens P2X purinoceptor 3 Inhibition 20.1 % 10.1016/j.bmc.2013.01.073
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 19547.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Receptor-type tyrosine-protein phosphatase beta Kis 3.73 uM 10.1016/j.bmcl.2013.08.079
Homo sapiens Receptor-type tyrosine-protein phosphatase beta Kis 7.6 uM 10.1016/j.bmcl.2013.08.079
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Mus musculus P2X purinoceptor 1 Inhibition 13.2 % 10.1016/j.bmc.2013.01.073
Rattus norvegicus P2X purinoceptor 1 EC50 3000.0 nM 10.1021/jm020046y
Rattus norvegicus P2X purinoceptor 4 EC50 219000.0 nM 10.1021/jm020046y
Rattus norvegicus Peripheral myelin protein 22 Potency 9074.3 nM None
Rattus norvegicus Rattus norvegicus Activity 398.0 None 10.1021/jm0300678
Rattus norvegicus Rattus norvegicus Activity 2253.0 None 10.1021/jm0300678
Rattus norvegicus Rattus norvegicus Reduction 31.0 % 10.1016/j.bmcl.2004.06.079
Rattus norvegicus Rattus norvegicus Reduction 33.0 % 10.1021/jm0300678
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 3.497 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 30.99 % 10.6019/CHEMBL4495564
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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.08 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 14.54 % 10.21203/rs.3.rs-23951/v1
Trypanosoma cruzi Trans-sialidase Ki 7300000.0 nM 10.1016/j.bmcl.2008.12.065
Trypanosoma cruzi Trans-sialidase Ki 7300000.0 nM 10.1016/j.ejmech.2018.08.089
None ADMET pK 3.62 None 10.1021/jm00358a027
None ADMET pK 6.1 None 10.1021/jm00358a027
None ADMET pK 8.33 None 10.1021/jm00358a027
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Unchecked Activity 10.0 uM 10.1021/jm0300678
None Unchecked Inhibition 65.0 % 10.1016/j.bmc.2010.02.053
None Unchecked Inhibition 68.0 % 10.1016/j.bmcl.2014.07.088
None Unchecked Ki 7600.0 nM 10.1016/j.bmcl.2020.127342
None Unchecked Ki 130000.0 nM 10.1016/j.bmcl.2011.08.123
None Unchecked Ki 200000.0 nM 10.1016/j.bmcl.2011.08.123
None Unchecked Reduction 0.0 % 10.1016/j.bmcl.2004.06.079

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000632 *N[C@@H](CCCCN)C(*)=O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>*N[C@@H](CCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(*)=O RXN-22543
AKRT002637 CC(=O)N[C@@H](CCCCNCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22600
AKRT009828 CC[C@@H](N)C(=O)O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>CC[C@@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O enzymemap_22608
AKRT009840 CC[C@@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22608
AKRT010190 CC[C@H](N)C(=O)O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>CC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O enzymemap_22613
AKRT010226 CC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22613
AKRT012742 C[C@@H](N)C(=O)O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)O)c1O enzymemap_22607
AKRT013528 C[C@H](N)C(=O)O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C(=O)O)c1O enzymemap_22612
AKRT015297 Cc1ncc(CO)c(C=O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O PYRIDOXKIN-RXN
AKRT015317 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.CC(C)C[C@@H](N)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(CN[C@H](CC(C)C)C(=O)O)c1O enzymemap_22609
AKRT015318 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.CC(C)C[C@H](N)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CC(C)C)C(=O)O)c1O enzymemap_22614
AKRT015319 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.NCC(=O)O>>Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O enzymemap_22611
AKRT015320 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.NCc1ccccc1>>Cc1ncc(COP(=O)(O)O)c(CNCc2ccccc2)c1O enzymemap_22605
AKRT015321 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@@H](CO)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O enzymemap_22616
AKRT015322 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O enzymemap_22617
AKRT015323 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@@H](Cc1ccccc1)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O enzymemap_22615
AKRT015324 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@H](Cc1ccc(O)cc1)C(=O)O>>Cc1ncc(COP(=O)(O)O)c(CN[C@H](Cc2ccc(O)cc2)C(=O)O)c1O enzymemap_22610
AKRT015325 Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>Cc1ncc(CO)c(C=O)c1O 3.1.3.74-RXN
AKRT015326 Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>Cc1ncc(COP(=O)(O)O)c(CN)c1O R01580
AKRT015327 Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>Cc1ncc(COP(=O)(O)O)c(CO)c1O RXN-20906
AKRT015328 Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>O=CC(O)COP(=O)(O)O MNXR194843
AKRT015329 Cc1ncc(COP(=O)(O)O)c(C=O)c1O>>O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MNXR194843
AKRT015331 Cc1ncc(COP(=O)(O)O)c(CN)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O PMPOXI-RXN
AKRT015332 Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22579
AKRT015334 Cc1ncc(COP(=O)(O)O)c(CNCCCCCCCCCCN)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22601
AKRT015335 Cc1ncc(COP(=O)(O)O)c(CNCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22598
AKRT015336 Cc1ncc(COP(=O)(O)O)c(CNCCCC[C@H](N)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22594
AKRT015338 Cc1ncc(COP(=O)(O)O)c(CNCCN=c2c3ccccc3[nH]c3ccccc23)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22599
AKRT015339 Cc1ncc(COP(=O)(O)O)c(CNCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22597
AKRT015340 Cc1ncc(COP(=O)(O)O)c(CNCCNc2cccc3c(S(=O)(=O)O)cccc23)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22596
AKRT015341 Cc1ncc(COP(=O)(O)O)c(CNCCNc2cccc3ccccc23)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22595
AKRT015342 Cc1ncc(COP(=O)(O)O)c(CNCCc2c[nH]c3ccccc23)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22619
AKRT015344 Cc1ncc(COP(=O)(O)O)c(CNCc2ccccc2)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22588
AKRT015347 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22580
AKRT015349 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CC(C)C)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22586
AKRT015350 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCCN)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22592
AKRT015352 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22585
AKRT015354 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22593
AKRT015356 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccc(O)cc2)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22590
AKRT015358 Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22589
AKRT015361 Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22581
AKRT015363 Cc1ncc(COP(=O)(O)O)c(CN[C@H](CC(C)C)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22587
AKRT015364 Cc1ncc(COP(=O)(O)O)c(CN[C@H](Cc2ccc(O)cc2)C(=O)O)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22591
AKRT015366 Cc1ncc(COP(=O)(O)O)c(CNc2ccccc2)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O enzymemap_22620
AKRT015371 Cc1ncc(COP(=O)(O)O)c(CO)c1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O PNPOXI-RXN
AKRT022412 O=C(CO)COP(=O)(O)O.O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNXR160469
AKRT022413 O=C(CO)COP(=O)(O)O.O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNXR160470
AKRT022419 O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O.O=CC(O)COP(=O)(O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNXR146192
AKRT022420 O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)COP(=O)(O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNXR173520
AKRT023664 O=CC(O)COP(=O)(O)O.O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNXR103011
AKRT023742 O=C[C@H](O)COP(=O)(O)O.O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O RXN-11322
AKRT023743 O=C[C@H](O)COP(=O)(O)O.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O>>Cc1ncc(COP(=O)(O)O)c(C=O)c1O R10089