Natural Product: NPC47936

Natural Product ID:  NPC47936
Common Name:   Paraxanthine
IUPAC Name:   1,7-dimethyl-3H-purine-2,6-dione
Synonyms:   Paraxanthine(72%)
Molecular Formula:   C7H8N4O2
Standard InCHIKey:  QUNWUDVFRNGTCO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
Canonical SMILES:  Cn1c(O)nc2c(c1=O)n(C)cn2
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota blood serum PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[15537072]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[22727327]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[17684518]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[15529418]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota TM-MC*
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 21000 nM 8230124
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 32000 nM 8230124
NPT2 Others Unspecified IC50 = 480000 nM 20004571
NPT2 Others Unspecified IC50 = 360000 nM 20004571
NPT2 Others Unspecified IC50 = 440000 nM 20004571
NPT2 Others Unspecified IC50 = 200000 nM 20004571
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 4.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 12589.3 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT794 Individual Protein Endonuclease 4 Escherichia coli K-12 Potency = 10000 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 84921.4 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 15848.9 nM PubChem BioAssay data set
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 631 nM PubChem BioAssay data set
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 31622.8 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 44.7 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 22.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10000 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 112201.8 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 1258.9 nM PubChem BioAssay data set
NPT19 Organism Escherichia coli Escherichia coli AC50 = 23319 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 168.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7079.5 nM PubChem BioAssay data set
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 88.58 % 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 94.78 % 23571415
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 6309.6 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC47936 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9608 High Similarity NPC75131
0.9083 High Similarity NPC278549
0.9065 High Similarity NPC256849
0.8889 High Similarity NPC303899
0.8636 High Similarity NPC199790
0.8609 High Similarity NPC109322
0.8534 High Similarity NPC180493
0.8421 Intermediate Similarity NPC252603
0.8393 Intermediate Similarity NPC148385
0.8174 Intermediate Similarity NPC158847
0.7679 Intermediate Similarity NPC119133
0.7568 Intermediate Similarity NPC476561
0.7348 Intermediate Similarity NPC167285
0.7348 Intermediate Similarity NPC226184
0.7348 Intermediate Similarity NPC76544
0.7345 Intermediate Similarity NPC10466
0.7281 Intermediate Similarity NPC476099
0.713 Intermediate Similarity NPC476562
0.7021 Intermediate Similarity NPC321052
0.7 Intermediate Similarity NPC41958
0.6838 Remote Similarity NPC476564
0.6724 Remote Similarity NPC174114
0.6724 Remote Similarity NPC87981
0.6643 Remote Similarity NPC326694
0.661 Remote Similarity NPC59314
0.6525 Remote Similarity NPC273327
0.6423 Remote Similarity NPC312187
0.6423 Remote Similarity NPC4837
0.6418 Remote Similarity NPC246193
0.6412 Remote Similarity NPC248007
0.6406 Remote Similarity NPC327579
0.6356 Remote Similarity NPC293163
0.6348 Remote Similarity NPC51000
0.6316 Remote Similarity NPC144223
0.6304 Remote Similarity NPC320818
0.6183 Remote Similarity NPC139776
0.6176 Remote Similarity NPC104011
0.6148 Remote Similarity NPC18335
0.605 Remote Similarity NPC320256
0.6028 Remote Similarity NPC470141
0.6016 Remote Similarity NPC313547
0.6014 Remote Similarity NPC470138
0.5903 Remote Similarity NPC317821
0.5902 Remote Similarity NPC326248
0.5902 Remote Similarity NPC187191
0.5874 Remote Similarity NPC33996
0.5857 Remote Similarity NPC57279
0.5833 Remote Similarity NPC129756
0.5827 Remote Similarity NPC287876
0.5821 Remote Similarity NPC470142
0.5793 Remote Similarity NPC161659
0.5793 Remote Similarity NPC209525
0.5775 Remote Similarity NPC126634
0.5775 Remote Similarity NPC262926
0.5769 Remote Similarity NPC327613
0.5755 Remote Similarity NPC14330
0.5734 Remote Similarity NPC61198
0.5734 Remote Similarity NPC470140
0.5724 Remote Similarity NPC210947
0.5714 Remote Similarity NPC229974
0.5714 Remote Similarity NPC314152
0.5705 Remote Similarity NPC189068
0.5667 Remote Similarity NPC219313
0.5667 Remote Similarity NPC309832
0.5639 Remote Similarity NPC68938
0.5639 Remote Similarity NPC189314
0.5638 Remote Similarity NPC156461
0.5638 Remote Similarity NPC107374
0.5638 Remote Similarity NPC21448
0.562 Remote Similarity NPC9639
0.5616 Remote Similarity NPC470139
0.56 Remote Similarity NPC164665

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC47936 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9352 High Similarity NPD578 Discontinued
0.9065 High Similarity NPD9359 Approved
0.9065 High Similarity NPD9358 Approved
0.8899 High Similarity NPD9086 Approved
0.8584 High Similarity NPD580 Discontinued
0.8534 High Similarity NPD9544 Approved
0.8534 High Similarity NPD78 Approved
0.8462 Intermediate Similarity NPD281 Approved
0.8435 Intermediate Similarity NPD2221 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD9292 Approved
0.8421 Intermediate Similarity NPD9288 Approved
0.8421 Intermediate Similarity NPD76 Approved
0.8421 Intermediate Similarity NPD9289 Approved
0.8348 Intermediate Similarity NPD9290 Approved
0.8319 Intermediate Similarity NPD1128 Approved
0.8319 Intermediate Similarity NPD1127 Approved
0.8198 Intermediate Similarity NPD8955 Approved
0.8198 Intermediate Similarity NPD8954 Approved
0.8115 Intermediate Similarity NPD282 Approved
0.8083 Intermediate Similarity NPD1085 Approved
0.8083 Intermediate Similarity NPD1775 Approved
0.8067 Intermediate Similarity NPD579 Clinical (unspecified phase)
0.792 Intermediate Similarity NPD1119 Phase 2
0.7899 Intermediate Similarity NPD4262 Discontinued
0.7679 Intermediate Similarity NPD9291 Approved
0.7578 Intermediate Similarity NPD535 Approved
0.7557 Intermediate Similarity NPD2253 Discontinued
0.7368 Intermediate Similarity NPD1117 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD7531 Clinical (unspecified phase)
0.6963 Remote Similarity NPD1118 Discontinued
0.6855 Remote Similarity NPD9360 Approved
0.6721 Remote Similarity NPD9373 Approved
0.6619 Remote Similarity NPD2179 Discontinued
0.6613 Remote Similarity NPD9374 Approved
0.661 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6555 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6504 Remote Similarity NPD9375 Discontinued
0.6457 Remote Similarity NPD9606 Approved
0.6412 Remote Similarity NPD9084 Phase 2
0.6406 Remote Similarity NPD307 Approved
0.6406 Remote Similarity NPD9607 Approved
0.6389 Remote Similarity NPD4183 Phase 3
0.6389 Remote Similarity NPD4182 Phase 3
0.6357 Remote Similarity NPD9409 Discontinued
0.6348 Remote Similarity NPD8838 Approved
0.6328 Remote Similarity NPD237 Clinical (unspecified phase)
0.6304 Remote Similarity NPD1121 Approved
0.6304 Remote Similarity NPD1120 Approved
0.625 Remote Similarity NPD1730 Discontinued
0.6241 Remote Similarity NPD9408 Phase 3
0.6222 Remote Similarity NPD9633 Phase 3
0.622 Remote Similarity NPD757 Phase 3
0.6216 Remote Similarity NPD9605 Phase 3
0.6214 Remote Similarity NPD1808 Phase 1
0.6184 Remote Similarity NPD5321 Phase 3
0.6148 Remote Similarity NPD8836 Approved
0.6148 Remote Similarity NPD870 Clinical (unspecified phase)
0.6084 Remote Similarity NPD1431 Approved
0.6084 Remote Similarity NPD1430 Approved
0.6074 Remote Similarity NPD515 Phase 1
0.6058 Remote Similarity NPD248 Discontinued
0.6048 Remote Similarity NPD1816 Clinical (unspecified phase)
0.6 Remote Similarity NPD1368 Approved
0.5988 Remote Similarity NPD3041 Approved
0.5973 Remote Similarity NPD3708 Phase 2
0.589 Remote Similarity NPD4240 Approved
0.589 Remote Similarity NPD4155 Approved
0.5882 Remote Similarity NPD9189 Discontinued
0.5882 Remote Similarity NPD4812 Phase 1
0.5857 Remote Similarity NPD547 Clinical (unspecified phase)
0.5857 Remote Similarity NPD545 Clinical (unspecified phase)
0.5846 Remote Similarity NPD9584 Phase 2
0.5827 Remote Similarity NPD8829 Clinical (unspecified phase)
0.5793 Remote Similarity NPD3695 Approved
0.5793 Remote Similarity NPD3696 Approved
0.5793 Remote Similarity NPD193 Suspended
0.5775 Remote Similarity NPD194 Clinical (unspecified phase)
0.5742 Remote Similarity NPD2604 Approved
0.5734 Remote Similarity NPD252 Clinical (unspecified phase)
0.5724 Remote Similarity NPD7842 Phase 2
0.5714 Remote Similarity NPD185 Approved
0.5704 Remote Similarity NPD9083 Clinical (unspecified phase)
0.5704 Remote Similarity NPD209 Clinical (unspecified phase)
0.5685 Remote Similarity NPD549 Approved
0.5639 Remote Similarity NPD8831 Approved
0.5639 Remote Similarity NPD8833 Approved
0.5638 Remote Similarity NPD249 Approved
0.5638 Remote Similarity NPD7158 Phase 1
0.5638 Remote Similarity NPD250 Approved
0.5638 Remote Similarity NPD166 Approved
0.562 Remote Similarity NPD798 Discontinued
0.5612 Remote Similarity NPD9696 Approved
0.5612 Remote Similarity NPD300 Approved
0.561 Remote Similarity NPD3081 Clinical (unspecified phase)
0.5603 Remote Similarity NPD9632 Phase 3

Structure

External Identifiers

PubChem CID   4687
ChEMBL   CHEMBL1158
ZINC  

Physicochemical Properties

Molecular Weight:  180.06
ALogP:  0.0198
MLogP:  1.57
XLogP:  -0.503
# Rotatable Bonds:  3
Polar Surface Area:  70.72
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  13

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Similar NPs/Drugs