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Hypoxanthine

AlkaPlorer ID: AK006872

Synonym: None

IUPAC Name: 1,7-dihydropurin-6-one

Structure

SMILES: OC1=NC=NC2=C1N=CN2

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InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

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InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N

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Reference

Chemical constituents from Acanthopanax brachypus

PubChem CID: 790

CAS: 68-94-0

LOTUS: LTS0054320

COCONUT: CNP0229561

data_source: manually

Source

Species Genus Family Order Class Phylum Kingdom Domain
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 136.114

TPSA？: 74.69

MolLogP？: 0.0584999999999998

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 79432.8 nM None
Bos taurus Purine nucleoside phosphorylase Kd 680.0 nM 10.1016/j.bmc.2012.08.045
Bos taurus Purine nucleoside phosphorylase Kd 1250.0 nM 10.1016/j.bmc.2012.08.045
Bos taurus Purine nucleoside phosphorylase Kieq 2500.0 nM 10.1016/j.bmc.2012.08.045
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 19905.4 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens CCRF-CEM Activity 11.0 % 10.1021/jm040144e
Homo sapiens CCRF-CEM Activity 11.0 % 10.1021/jm058234m
Homo sapiens CCRF-CEM Activity 12.0 % 10.1021/jm040144e
Homo sapiens CCRF-CEM Activity 18.0 % 10.1021/jm058234m
Homo sapiens CCRF-CEM Activity 101.0 % 10.1021/jm040144e
Homo sapiens Histone deacetylase 6 Inhibition 5.96 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 57.82 % 10.6019/CHEMBL4808148
Homo sapiens Hypoxanthine-guanine phosphoribosyltransferase Km 3100.0 nM 10.1021/jm061012j
Homo sapiens Hypoxanthine-guanine phosphoribosyltransferase Km 3400.0 nM 10.1021/jm061012j
Homo sapiens Purine nucleoside phosphorylase Inhibition 78.0 % 10.1021/jm00207a008
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 92.05 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 92.8 % 10.1124/mol.112.084152
Mus musculus L1210 Concentration 5e-05 M 10.1021/jm00382a006
Plasmodium falciparum Plasmodium falciparum Activity nan None 10.1021/jm061012j
Plasmodium falciparum Plasmodium falciparum IC50 4200.0 nM 10.1021/jm061012j
Rattus norvegicus Purine-nucleoside phosphorylase Ki 17000.0 nM 10.1021/jm00041a027
Rattus norvegicus Purine-nucleoside phosphorylase Ratio 3.4 None 10.1021/jm00041a027
Rattus norvegicus Rattus norvegicus Insulin release 8.44 ng/islet/h 10.1016/j.bmcl.2004.12.003
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 4.036 % 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 -0.1 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 3.5 % 10.21203/rs.3.rs-23951/v1
None No relevant target pKa 8.7 None 10.1021/jm00224a017
None Unchecked Ac50 1.0 uM None
None Unchecked Ac50 1.585 uM None
None Unchecked AC50 1000.0 nM None
None Unchecked AC50 1584.9 nM None
None Unchecked IC50 100.0 ug.mL-1 10.1021/np50077a014
None Unchecked IC50 700000.0 nM 10.1021/np50030a005
None Unchecked IC50 1199000.0 nM 10.1021/acs.jmedchem.7b01066
None Unchecked Ki 11000.0 nM 10.1016/j.ejmech.2018.06.038
None Unchecked Ki 300000.0 nM 10.1021/acs.jmedchem.9b00182
None Unchecked Km 70.0 nM 10.1021/jm061012j
None Unchecked Km 900.0 nM 10.1021/jm061012j

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000821 *OP(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1OP(=O)(O)O*.O=c1[nH]cnc2nc[nH]c12>>*OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1OP(=O)(O)O* MNXR174395
AKRT000879 *OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1OP(=O)(O)O*>>O=c1[nH]cnc2nc[nH]c12 MNXR186081
AKRT001035 *[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](*)O[C@@H]3COP(=O)(O)O)O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2nc[nH]c12 MNXR133494
AKRT012613 CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2[nH]cnc12 R09668
AKRT012614 CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 RXN-12241
AKRT014075 C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 43376
AKRT015102 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=c1[nH]cnc2nc[nH]c12>>OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O RXN-22630
AKRT021026 Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR131624
AKRT021116 Nc1nc2[nH]cnc2c(=O)[nH]1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2nc[nH]c12 RXN-22626
AKRT021118 Nc1nc2[nH]cnc2c(=O)[nH]1.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 RXN-22627
AKRT021274 Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12>>Nc1nc2[nH]cnc2c(=O)[nH]1 RXN-22626
AKRT021275 Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O RXN-22626
AKRT021554 Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12>>OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O RXN-22627
AKRT021620 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2nc[nH]c12 RXN-22628
AKRT021622 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2nc[nH]c12 MNXR131047
AKRT021624 Nc1ncnc2[nH]cnc12.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 MNXR131902
AKRT021628 Nc1ncnc2[nH]cnc12>>O=c1[nH]cnc2[nH]cnc12 R01244
AKRT021629 Nc1ncnc2[nH]cnc12>>O=c1[nH]cnc2nc[nH]c12 ADENINE-DEAMINASE-RXN
AKRT021673 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12>>Nc1ncnc2[nH]cnc12 RXN-22628
AKRT021674 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O RXN-22628
AKRT023346 O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1>>O=c1[nH]cnc2[nH]cnc12 R08587
AKRT023347 O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1>>O=c1[nH]cnc2nc[nH]c12 RXN-9780
AKRT023843 O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.O=c1[nH]cnc2[nH]cnc12>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O R01132
AKRT023844 O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O HYPOXANPRIBOSYLTRAN-RXN
AKRT023855 O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1.O=c1[nH]cnc2[nH]cnc12>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 R02748
AKRT023872 O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2[nH]cnc12>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O R01863
AKRT023873 O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR136569
AKRT024115 O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1>>O=c1[nH]cnc2nc[nH]c12 MNXR130893
AKRT024127 O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O RXN-22629
AKRT024169 O=c1[nH]cnc2[nH]cnc12.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 enzymemap_38432
AKRT024170 O=c1[nH]cnc2[nH]cnc12.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O enzymemap_38448
AKRT024171 O=c1[nH]cnc2[nH]cnc12>>O=c1[nH]c(=O)c2[nH]cnc2[nH]1 R01768
AKRT024176 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2[nH]cnc12 R01770
AKRT024178 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2nc[nH]c12 INOSINE-NUCLEOSIDASE-RXN
AKRT024183 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.O=c1[nH]cnc2[nH]cnc12 None
AKRT024189 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2nc[nH]c12 INOSINATE-NUCLEOSIDASE-RXN
AKRT024210 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2[nH]cnc12 R02748
AKRT024215 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1>>O=c1[nH]cnc2nc[nH]c12 57828
AKRT024219 O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]c(=O)c2nc[nH]c2[nH]1 RXN-21065
AKRT024220 O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]c2[nH]cnc(=O)c2[nH]1 RXN-8751
AKRT024221 O=c1[nH]cnc2nc[nH]c12>>OC1=NCNc2nc(O)[nH]c21 MNXR177305
AKRT024835 OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 DEOXYINOPHOSPHOR-RXN
AKRT024839 OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 MNXR173242
AKRT024990 c1ncc2[nH]cnc2n1>>O=c1[nH]cnc2nc[nH]c12 MNXR177309
AKRT024995 c1ncc2nc[nH]c2n1>>O=c1[nH]cnc2nc[nH]c12 RXN-8755