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name Structure Reference Source Properties Activities Metabolism

Nebularine

AlkaPlorer ID: AK025533

Synonym: None

IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol

Structure

SMILES: OC[C@H]1O[C@@H](N2C=NC3=CN=CN=C32)[C@H](O)[C@@H]1O

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InChI: InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1

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InChIKey: MRWXACSTFXYYMV-FDDDBJFASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Phellinus igniarius Phellinus Hymenochaetaceae Hymenochaetales Agaricomycetes Basidiomycota Fungi Eukaryota

Properties Information

Molecule Weight: 252.23000000000005

TPSA？: 113.52

MolLogP？: -1.5622000000000007

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Bacillus anthracis IC50 nan None 10.1128/aac.01029-10
Bos taurus Adenosine deaminase Ki 7000.0 nM 10.1021/jm101286g
Bos taurus Adenosine deaminase Ki 9300.0 nM 10.1039/C1MD00134E
Bos taurus Adenosine deaminase Ki 15000.0 nM 10.1021/jm00369a008
Chlorocebus sabaeus Vero IC50 0.6 nM 10.1021/jm981132u
Homo sapiens A498 GI50 1520.55 nM None
Homo sapiens A549 GI50 903.65 nM None
Homo sapiens Adenosine deaminase Ki 7000.0 nM 10.1021/jm101286g
Homo sapiens Alpha-1a adrenergic receptor MPR 0.023 None 10.1021/jm00149a016
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 29081.0 nM None
Homo sapiens Bloom syndrome protein Potency 1.1 nM None
Homo sapiens CAKI-1 GI50 422.67 nM None
Homo sapiens CCRF-CEM GI50 1315.22 nM None
Homo sapiens Cellular tumor antigen p53 Potency 10000.0 nM None
Homo sapiens Cellular tumor antigen p53 Potency 19952.6 nM None
Homo sapiens COLO 205 GI50 416.87 nM None
Homo sapiens DLD-1 GI50 535.8 nM None
Homo sapiens DMS-114 GI50 1205.04 nM None
Homo sapiens DMS-273 GI50 590.2 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 12589.3 nM None
Homo sapiens EKVX GI50 605.34 nM None
Homo sapiens HCC 2998 GI50 988.55 nM None
Homo sapiens HCT-116 GI50 320.63 nM None
Homo sapiens HCT-15 GI50 691.83 nM None
Homo sapiens HEK293 Potency 4609.0 nM None
Homo sapiens Hemoglobin beta chain Potency 1258.9 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 22.4 nM None
Homo sapiens HL-60 GI50 325.84 nM None
Homo sapiens HOP-18 GI50 2624.22 nM None
Homo sapiens HOP-62 GI50 2449.06 nM None
Homo sapiens HOP-92 GI50 656.15 nM None
Homo sapiens HT-29 GI50 376.7 nM None
Homo sapiens IGROV-1 GI50 639.73 nM None
Homo sapiens K562 GI50 679.2 nM None
Homo sapiens KM12 GI50 1009.25 nM None
Homo sapiens KM-20L2 GI50 1037.53 nM None
Homo sapiens LOX IMVI GI50 977.24 nM None
Homo sapiens M19-MEL GI50 3265.88 nM None
Homo sapiens Malme-3M GI50 2027.68 nM None
Homo sapiens MCF7 GI50 306.9 nM None
Homo sapiens MOLT-4 GI50 1264.74 nM None
Homo sapiens NCI/ADR-RES GI50 690.24 nM None
Homo sapiens NCI-H226 GI50 1339.68 nM None
Homo sapiens NCI-H23 GI50 1749.85 nM None
Homo sapiens NCI-H322M GI50 1686.55 nM None
Homo sapiens NCI-H460 GI50 592.93 nM None
Homo sapiens NCI-H522 GI50 2098.94 nM None
Homo sapiens OVCAR-3 GI50 1651.96 nM None
Homo sapiens OVCAR-4 GI50 1122.02 nM None
Homo sapiens OVCAR-5 GI50 1402.81 nM None
Homo sapiens OVCAR-8 GI50 1174.9 nM None
Homo sapiens Prelamin-A/C Potency 3548.1 nM None
Homo sapiens Prelamin-A/C Potency 7079.5 nM None
Homo sapiens Prelamin-A/C Potency 17782.8 nM None
Homo sapiens RPMI-8226 GI50 714.5 nM None
Homo sapiens RXF 393 GI50 1312.2 nM None
Homo sapiens SF-268 GI50 1091.44 nM None
Homo sapiens SF-295 GI50 1995.26 nM None
Homo sapiens SF-539 GI50 1428.89 nM None
Homo sapiens SK-MEL-2 GI50 1674.94 nM None
Homo sapiens SK-MEL-28 GI50 1393.16 nM None
Homo sapiens SK-MEL-5 GI50 1667.25 nM None
Homo sapiens SK-OV-3 GI50 952.8 nM None
Homo sapiens SN12C GI50 1402.81 nM None
Homo sapiens SN12K1 GI50 1482.52 nM None
Homo sapiens SNB-19 GI50 1445.44 nM None
Homo sapiens SNB-75 GI50 628.06 nM None
Homo sapiens SNB-78 GI50 4017.91 nM None
Homo sapiens Survival motor neuron protein Potency 31622.8 nM None
Homo sapiens SW-620 GI50 462.38 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 259.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 461.1 nM None
Homo sapiens U-251 GI50 1633.05 nM None
Homo sapiens UACC-257 GI50 1610.65 nM None
Homo sapiens UACC-62 GI50 1164.13 nM None
Homo sapiens UO-31 GI50 1276.44 nM None
Homo sapiens XF498 GI50 10.0 nM None
Mus musculus Cytidine deaminase Ki 10000.0 nM 10.1021/jm00158a009
Mus musculus J774.A1 Activity nan None 10.1128/aac.01029-10
Mus musculus L929 IC50 2370.0 nM 10.1021/jm401530a
Mus musculus Mus musculus ILS 34.0 % 10.1021/jm00115a017
Mus musculus Mus musculus ILS 40.0 % 10.1021/jm00115a017
Mus musculus Mus musculus ILS 52.0 % 10.1021/jm00115a017
Mus musculus Mus musculus ILS 60.0 % 10.1021/jm00115a017
Mus musculus Mus musculus Weight change difference -1.0 g 10.1021/jm00115a017
Mus musculus Mus musculus Weight change difference 0.0 g 10.1021/jm00115a017
Mus musculus Mus musculus Weight change difference 1.0 g 10.1021/jm00115a017
Mus musculus Nuclear receptor ROR-gamma Potency 3162.3 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 7079.5 nM None
Mus musculus P388 GI50 321.37 nM None
Mus musculus P388/ADR GI50 304.79 nM None
Plasmodium falciparum Plasmodium falciparum Potency 3294.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 8275.3 nM None
Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 1150.0 nM 10.1021/jm401530a
None NON-PROTEIN TARGET Potency 2238.7 nM None
None NON-PROTEIN TARGET Potency 2818.4 nM None
None NON-PROTEIN TARGET Potency 5011.9 nM None
None NON-PROTEIN TARGET Potency 8912.5 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 7079.5 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 12990.0 nM None
None Unchecked Potency 28183.8 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT024822 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O.c1ncc2[nH]cnc2n1>>OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O MNXR173289
AKRT024844 OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O>>O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O enzymemap_44067