Natural Product: NPC240084

Natural Product ID:  NPC240084
Common Name:   Isoxanthopterin
IUPAC Name:   2-amino-1,8-dihydropteridine-4,7-dione
Synonyms:   Isoxanthopterin
Molecular Formula:   C6H5N5O2
Standard InCHIKey:  GLKCOBIIZKYKFN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Canonical SMILES:  Oc1cnc2c(n1)[nH]c(=N)nc2O
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
NPO10465 Periostracum cicadae NA NA NA TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[22624806]
NPO18650 Carassius auratus Species Cyprinidae Eukaryota TCM_Taiwan*
NPO22051 Litsea verticillata Species Lauraceae Eukaryota TCM_Taiwan*
NPO30148 Rana plancyi Species Ranidae Eukaryota TCM_Taiwan*
NPO30561 Rana nigromaculata Species Ranidae Eukaryota TCM_Taiwan*
NPO19428 Cicadae periostracum NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 51.7 % 19010683
NPT2 Others Unspecified Activity = 43.5 % 19010683
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 4.5 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 1995.3 nM PubChem BioAssay data set
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 14125.4 nM PubChem BioAssay data set
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 10000 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 84921.4 nM PubChem BioAssay data set
NPT501 Individual Protein Alpha-galactosidase A Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 8199.5 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 4228.4 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 1000 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 756.9 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 9.5 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 11917.3 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 2511.9 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 18887.6 nM PubChem BioAssay data set
NPT98 Individual Protein HERG Homo sapiens Potency 17782.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 316.2 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 107894.67 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 99083.19 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT572 Cell Line DMS-273 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT573 Cell Line M19-MEL Homo sapiens GI50 85113.8 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 19815.27 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT574 Cell Line XF498 Homo sapiens GI50 10592.54 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT168 Cell Line P388 Mus musculus GI50 125025.9 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT575 Cell Line KM-20L2 Homo sapiens GI50 72443.6 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 78886.01 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT576 Cell Line DMS-114 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT552 Cell Line P388/ADR Mus musculus GI50 125025.9 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT578 Cell Line SNB-78 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT579 Cell Line DLD-1 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT738 Cell Line SN12K1 Homo sapiens GI50 125025.9 nM PubChem BioAssay data set
NPT732 Cell Line HOP-18 Homo sapiens GI50 5807.64 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 NPC240084 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
0.9099 High Similarity NPC63433
0.8279 Intermediate Similarity NPC144223
0.7265 Intermediate Similarity NPC59314
0.7009 Intermediate Similarity NPC293163
0.6935 Remote Similarity NPC41958
0.688 Remote Similarity NPC313547
0.6838 Remote Similarity NPC320256
0.6744 Remote Similarity NPC327579
0.6741 Remote Similarity NPC287876
0.6721 Remote Similarity NPC119133
0.6667 Remote Similarity NPC14330
0.6557 Remote Similarity NPC10466
0.6493 Remote Similarity NPC248007
0.6484 Remote Similarity NPC327613
0.6423 Remote Similarity NPC317307
0.6349 Remote Similarity NPC27699
0.6341 Remote Similarity NPC273327
0.6312 Remote Similarity NPC262926
0.6269 Remote Similarity NPC139776
0.6268 Remote Similarity NPC61198
0.625 Remote Similarity NPC9639
0.6222 Remote Similarity NPC5707
0.6212 Remote Similarity NPC68938
0.617 Remote Similarity NPC324009
0.6149 Remote Similarity NPC274384
0.6149 Remote Similarity NPC89147
0.6127 Remote Similarity NPC319221
0.6054 Remote Similarity NPC186619
0.6014 Remote Similarity NPC15566
0.5973 Remote Similarity NPC211820
0.5973 Remote Similarity NPC318590
0.5973 Remote Similarity NPC251233
0.5952 Remote Similarity NPC476561
0.5952 Remote Similarity NPC75844
0.5938 Remote Similarity NPC163105
0.5933 Remote Similarity NPC317746
0.5933 Remote Similarity NPC177169
0.5915 Remote Similarity NPC246193
0.5915 Remote Similarity NPC243319
0.5909 Remote Similarity NPC100312
0.5909 Remote Similarity NPC204104
0.5906 Remote Similarity NPC111132
0.5902 Remote Similarity NPC51000
0.5894 Remote Similarity NPC64705
0.5894 Remote Similarity NPC232408
0.5878 Remote Similarity NPC4837
0.5878 Remote Similarity NPC312187
0.5856 Remote Similarity NPC270637
0.5833 Remote Similarity NPC57279
0.5816 Remote Similarity NPC180462
0.5814 Remote Similarity NPC155498
0.5769 Remote Similarity NPC180417
0.5758 Remote Similarity NPC329046
0.5748 Remote Similarity NPC187191
0.5748 Remote Similarity NPC326248
0.5736 Remote Similarity NPC476562
0.5736 Remote Similarity NPC476099
0.5714 Remote Similarity NPC320818
0.5702 Remote Similarity NPC290449
0.5669 Remote Similarity NPC207633
0.5667 Remote Similarity NPC185903
0.566 Remote Similarity NPC52238
0.5655 Remote Similarity NPC470138
0.5655 Remote Similarity NPC235501
0.5638 Remote Similarity NPC30326
0.5638 Remote Similarity NPC62151
0.5625 Remote Similarity NPC313754
0.5625 Remote Similarity NPC311197
0.5625 Remote Similarity NPC54320
0.562 Remote Similarity NPC278549
0.5615 Remote Similarity NPC476564

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC240084 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
0.7798 Intermediate Similarity NPD9101 Discontinued
0.7431 Intermediate Similarity NPD8835 Approved
0.7265 Intermediate Similarity NPD8837 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD9375 Discontinued
0.7063 Intermediate Similarity NPD9360 Approved
0.7008 Intermediate Similarity NPD307 Approved
0.696 Remote Similarity NPD9374 Approved
0.6953 Remote Similarity NPD9409 Discontinued
0.6838 Remote Similarity NPD9083 Clinical (unspecified phase)
0.68 Remote Similarity NPD9373 Approved
0.6767 Remote Similarity NPD515 Phase 1
0.6744 Remote Similarity NPD9607 Approved
0.6741 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6726 Remote Similarity NPD9103 Approved
0.6726 Remote Similarity NPD9102 Approved
0.6721 Remote Similarity NPD9291 Approved
0.6667 Remote Similarity NPD9606 Approved
0.6642 Remote Similarity NPD9366 Approved
0.6562 Remote Similarity NPD757 Phase 3
0.6538 Remote Similarity NPD237 Clinical (unspecified phase)
0.6504 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6493 Remote Similarity NPD9084 Phase 2
0.6403 Remote Similarity NPD547 Clinical (unspecified phase)
0.6403 Remote Similarity NPD545 Clinical (unspecified phase)
0.6357 Remote Similarity NPD209 Clinical (unspecified phase)
0.6349 Remote Similarity NPD8571 Phase 3
0.6312 Remote Similarity NPD194 Clinical (unspecified phase)
0.6288 Remote Similarity NPD8824 Phase 3
0.6268 Remote Similarity NPD252 Clinical (unspecified phase)
0.6222 Remote Similarity NPD8830 Phase 3
0.6181 Remote Similarity NPD1808 Phase 1
0.6154 Remote Similarity NPD1120 Approved
0.6154 Remote Similarity NPD1121 Approved
0.6107 Remote Similarity NPD1730 Discontinued
0.6077 Remote Similarity NPD9082 Approved
0.5986 Remote Similarity NPD549 Approved
0.5952 Remote Similarity NPD8566 Approved
0.5946 Remote Similarity NPD1431 Approved
0.5946 Remote Similarity NPD1430 Approved
0.5941 Remote Similarity NPD7246 Clinical (unspecified phase)
0.5941 Remote Similarity NPD7245 Approved
0.5921 Remote Similarity NPD775 Approved
0.5915 Remote Similarity NPD9081 Clinical (unspecified phase)
0.5915 Remote Similarity NPD9632 Phase 3
0.5906 Remote Similarity NPD8862 Approved
0.5906 Remote Similarity NPD8861 Approved
0.5906 Remote Similarity NPD8859 Approved
0.5902 Remote Similarity NPD8838 Approved
0.5874 Remote Similarity NPD9650 Phase 3
0.5846 Remote Similarity NPD9071 Phase 3
0.5816 Remote Similarity NPD300 Approved
0.5806 Remote Similarity NPD3086 Phase 3
0.5742 Remote Similarity NPD3085 Phase 1
0.5732 Remote Similarity NPD214 Approved
0.5732 Remote Similarity NPD213 Clinical (unspecified phase)
0.5705 Remote Similarity NPD7842 Phase 2
0.5649 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5634 Remote Similarity NPD9408 Phase 3
0.5625 Remote Similarity NPD1807 Clinical (unspecified phase)
0.5625 Remote Similarity NPD220 Clinical (unspecified phase)
0.5625 Remote Similarity NPD219 Phase 3
0.5625 Remote Similarity NPD218 Approved
0.5625 Remote Similarity NPD217 Approved
0.5625 Remote Similarity NPD216 Approved

Structure

External Identifiers

PubChem CID   10729
ChEMBL   CHEMBL464251
ZINC  

Physicochemical Properties

Molecular Weight:  179.04
ALogP:  -1.1463
MLogP:  1.35
XLogP:  -0.848
# Rotatable Bonds:  2
Polar Surface Area:  114.48
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  13

Download Data

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