Natural Product: NPC312187

Natural Product ID:  NPC312187
Common Name:   Isoguanine
IUPAC Name:   6-amino-1,7-dihydropurin-2-one
Synonyms:   Isoguanine
Molecular Formula:   C5H5N5O
Standard InCHIKey:  DRAVOWXCEBXPTN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
Canonical SMILES:  Oc1nc(N)c2c([nH]1)ncn2
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 urine PMID[19309105]
NPO2978 Croton tiglium Species Euphorbiaceae Eukaryota TCM_Taiwan*
NPO13519 Crotonis fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 100 ug/ml 1666120
NPT3122 Individual Protein 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Escherichia coli (strain K12) Inhibition = 48 % 24613625
NPT3122 Individual Protein 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Escherichia coli (strain K12) Kd = 7500 nM 24613625

  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 NPC312187 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
1.0 High Similarity NPC4837
0.9314 High Similarity NPC18335
0.8762 High Similarity NPC476564
0.8654 High Similarity NPC174114
0.8654 High Similarity NPC87981
0.8487 Intermediate Similarity NPC246193
0.8407 Intermediate Similarity NPC68938
0.8407 Intermediate Similarity NPC189314
0.8403 Intermediate Similarity NPC14330
0.8333 Intermediate Similarity NPC287876
0.8049 Intermediate Similarity NPC57279
0.7909 Intermediate Similarity NPC476562
0.7909 Intermediate Similarity NPC476099
0.7899 Intermediate Similarity NPC5707
0.7742 Intermediate Similarity NPC104011
0.7623 Intermediate Similarity NPC248007
0.7568 Intermediate Similarity NPC476561
0.7387 Intermediate Similarity NPC293163
0.7377 Intermediate Similarity NPC139776
0.7345 Intermediate Similarity NPC59314
0.7248 Intermediate Similarity NPC51000
0.7167 Intermediate Similarity NPC148385
0.7068 Intermediate Similarity NPC33996
0.7049 Intermediate Similarity NPC278549
0.7015 Intermediate Similarity NPC129756
0.6992 Remote Similarity NPC158847
0.6963 Remote Similarity NPC209525
0.6963 Remote Similarity NPC161659
0.6963 Remote Similarity NPC317821
0.6942 Remote Similarity NPC199790
0.6935 Remote Similarity NPC252603
0.6903 Remote Similarity NPC320256
0.6861 Remote Similarity NPC229974
0.6861 Remote Similarity NPC314152
0.686 Remote Similarity NPC41958
0.6835 Remote Similarity NPC164665
0.6763 Remote Similarity NPC156461
0.6763 Remote Similarity NPC107374
0.6763 Remote Similarity NPC21448
0.6714 Remote Similarity NPC189068
0.6667 Remote Similarity NPC269827
0.6667 Remote Similarity NPC219313
0.6667 Remote Similarity NPC309832
0.6667 Remote Similarity NPC313547
0.662 Remote Similarity NPC121222
0.6573 Remote Similarity NPC136349
0.6528 Remote Similarity NPC150853
0.6522 Remote Similarity NPC296437
0.6483 Remote Similarity NPC85689
0.6483 Remote Similarity NPC211025
0.6483 Remote Similarity NPC161224
0.6483 Remote Similarity NPC185991
0.6475 Remote Similarity NPC470266
0.6454 Remote Similarity NPC217656
0.6438 Remote Similarity NPC328479
0.6438 Remote Similarity NPC321814
0.6438 Remote Similarity NPC472816
0.6435 Remote Similarity NPC9639
0.6423 Remote Similarity NPC47936
0.64 Remote Similarity NPC327613
0.6395 Remote Similarity NPC212551
0.6395 Remote Similarity NPC130586
0.6395 Remote Similarity NPC164952
0.6395 Remote Similarity NPC302778
0.6383 Remote Similarity NPC476433
0.6383 Remote Similarity NPC476528
0.6376 Remote Similarity NPC239737
0.6369 Remote Similarity NPC313897
0.6351 Remote Similarity NPC472834
0.6351 Remote Similarity NPC174802
0.6338 Remote Similarity NPC476013
0.6338 Remote Similarity NPC476520
0.6338 Remote Similarity NPC476522
0.6338 Remote Similarity NPC474986
0.6333 Remote Similarity NPC195140
0.632 Remote Similarity NPC256849
0.632 Remote Similarity NPC303899
0.6319 Remote Similarity NPC476408
0.6309 Remote Similarity NPC224076
0.6294 Remote Similarity NPC89139
0.6294 Remote Similarity NPC476521
0.6276 Remote Similarity NPC244700
0.6267 Remote Similarity NPC93365
0.6267 Remote Similarity NPC226245
0.6267 Remote Similarity NPC316618
0.626 Remote Similarity NPC75131
0.6232 Remote Similarity NPC321929
0.623 Remote Similarity NPC119133
0.6216 Remote Similarity NPC207633
0.62 Remote Similarity NPC52238
0.6198 Remote Similarity NPC111132
0.6159 Remote Similarity NPC54320
0.6159 Remote Similarity NPC311197
0.6159 Remote Similarity NPC313754
0.6154 Remote Similarity NPC327579
0.6138 Remote Similarity NPC197068
0.6098 Remote Similarity NPC155498
0.6093 Remote Similarity NPC472833
0.609 Remote Similarity NPC109322
0.6066 Remote Similarity NPC10466
0.6065 Remote Similarity NPC323091
0.6045 Remote Similarity NPC180493
0.6026 Remote Similarity NPC324484
0.5988 Remote Similarity NPC313514
0.5987 Remote Similarity NPC325906
0.5984 Remote Similarity NPC273327
0.5974 Remote Similarity NPC472832
0.5974 Remote Similarity NPC18308
0.5912 Remote Similarity NPC326082
0.5912 Remote Similarity NPC290959
0.5886 Remote Similarity NPC261595
0.5878 Remote Similarity NPC240084
0.5849 Remote Similarity NPC324033
0.5849 Remote Similarity NPC321458
0.5846 Remote Similarity NPC63433
0.5845 Remote Similarity NPC320818
0.5776 Remote Similarity NPC326364
0.5767 Remote Similarity NPC326529
0.5732 Remote Similarity NPC189261
0.5732 Remote Similarity NPC319100
0.5732 Remote Similarity NPC324198
0.5726 Remote Similarity NPC75844
0.5725 Remote Similarity NPC180462
0.5714 Remote Similarity NPC163105
0.5714 Remote Similarity NPC222061
0.5714 Remote Similarity NPC243319
0.5693 Remote Similarity NPC15566
0.5645 Remote Similarity NPC187191
0.5645 Remote Similarity NPC326248
0.5641 Remote Similarity NPC120070
0.5636 Remote Similarity NPC164845
0.5625 Remote Similarity NPC27699

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC312187 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
0.9314 High Similarity NPD8836 Approved
0.8407 Intermediate Similarity NPD8833 Approved
0.8407 Intermediate Similarity NPD8831 Approved
0.8333 Intermediate Similarity NPD8829 Clinical (unspecified phase)
0.813 Intermediate Similarity NPD9083 Clinical (unspecified phase)
0.792 Intermediate Similarity NPD9484 Clinical (unspecified phase)
0.7899 Intermediate Similarity NPD8830 Phase 3
0.7724 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7623 Intermediate Similarity NPD9084 Phase 2
0.7561 Intermediate Similarity NPD9408 Phase 3
0.746 Intermediate Similarity NPD248 Discontinued
0.7381 Intermediate Similarity NPD9633 Phase 3
0.7345 Intermediate Similarity NPD8837 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD8838 Approved
0.7059 Intermediate Similarity NPD9704 Approved
0.6963 Remote Similarity NPD193 Suspended
0.6935 Remote Similarity NPD9292 Approved
0.6935 Remote Similarity NPD9289 Approved
0.6935 Remote Similarity NPD76 Approved
0.6935 Remote Similarity NPD9288 Approved
0.6894 Remote Similarity NPD1058 Discontinued
0.6861 Remote Similarity NPD185 Approved
0.6833 Remote Similarity NPD8954 Approved
0.6833 Remote Similarity NPD8955 Approved
0.6763 Remote Similarity NPD166 Approved
0.6763 Remote Similarity NPD249 Approved
0.6763 Remote Similarity NPD250 Approved
0.6761 Remote Similarity NPD3708 Phase 2
0.6715 Remote Similarity NPD3696 Approved
0.6715 Remote Similarity NPD3695 Approved
0.6667 Remote Similarity NPD579 Clinical (unspecified phase)
0.6667 Remote Similarity NPD186 Discovery
0.6667 Remote Similarity NPD195 Approved
0.6643 Remote Similarity NPD7158 Phase 1
0.6643 Remote Similarity NPD171 Discontinued
0.6613 Remote Similarity NPD757 Phase 3
0.6596 Remote Similarity NPD1730 Discontinued
0.6587 Remote Similarity NPD9360 Approved
0.6573 Remote Similarity NPD548 Clinical (unspecified phase)
0.6571 Remote Similarity NPD4240 Approved
0.6507 Remote Similarity NPD1750 Clinical (unspecified phase)
0.6507 Remote Similarity NPD1369 Phase 2
0.6504 Remote Similarity NPD9375 Discontinued
0.6483 Remote Similarity NPD283 Approved
0.6452 Remote Similarity NPD9373 Approved
0.6449 Remote Similarity NPD799 Phase 1
0.6395 Remote Similarity NPD338 Approved
0.6395 Remote Similarity NPD242 Approved
0.6395 Remote Similarity NPD3107 Discontinued
0.6376 Remote Similarity NPD1732 Phase 3
0.6376 Remote Similarity NPD2646 Discontinued
0.6376 Remote Similarity NPD2624 Phase 2
0.6351 Remote Similarity NPD339 Approved
0.6349 Remote Similarity NPD9374 Approved
0.632 Remote Similarity NPD9358 Approved
0.632 Remote Similarity NPD9359 Approved
0.6309 Remote Similarity NPD169 Phase 2
0.6284 Remote Similarity NPD214 Approved
0.6284 Remote Similarity NPD213 Clinical (unspecified phase)
0.6283 Remote Similarity NPD8565 Clinical (unspecified phase)
0.6267 Remote Similarity NPD546 Clinical (unspecified phase)
0.6232 Remote Similarity NPD8827 Approved
0.623 Remote Similarity NPD9291 Approved
0.6202 Remote Similarity NPD9606 Approved
0.6198 Remote Similarity NPD340 Approved
0.6198 Remote Similarity NPD8861 Approved
0.6198 Remote Similarity NPD8859 Approved
0.6198 Remote Similarity NPD8862 Approved
0.6198 Remote Similarity NPD341 Approved
0.6159 Remote Similarity NPD219 Phase 3
0.6159 Remote Similarity NPD218 Approved
0.6159 Remote Similarity NPD220 Clinical (unspecified phase)
0.6159 Remote Similarity NPD216 Approved
0.6159 Remote Similarity NPD217 Approved
0.6154 Remote Similarity NPD307 Approved
0.6154 Remote Similarity NPD9607 Approved
0.6154 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6144 Remote Similarity NPD516 Clinical (unspecified phase)
0.6107 Remote Similarity NPD9409 Discontinued
0.6094 Remote Similarity NPD9086 Approved
0.6077 Remote Similarity NPD237 Clinical (unspecified phase)
0.6077 Remote Similarity NPD578 Discontinued
0.6074 Remote Similarity NPD8826 Approved
0.6045 Remote Similarity NPD9544 Approved
0.6045 Remote Similarity NPD78 Approved
0.6031 Remote Similarity NPD580 Discontinued
0.6 Remote Similarity NPD281 Approved
0.6 Remote Similarity NPD2456 Phase 2
0.6 Remote Similarity NPD2457 Phase 2
0.5988 Remote Similarity NPD7138 Phase 2
0.5987 Remote Similarity NPD1777 Approved
0.5987 Remote Similarity NPD1776 Approved
0.5987 Remote Similarity NPD7988 Suspended
0.5956 Remote Similarity NPD9696 Approved
0.5949 Remote Similarity NPD2647 Phase 3
0.594 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5929 Remote Similarity NPD209 Clinical (unspecified phase)
0.5912 Remote Similarity NPD1127 Approved
0.5912 Remote Similarity NPD8832 Approved
0.5912 Remote Similarity NPD1128 Approved
0.5903 Remote Similarity NPD1118 Discontinued
0.5897 Remote Similarity NPD2593 Clinical (unspecified phase)
0.5896 Remote Similarity NPD306 Approved
0.5887 Remote Similarity NPD9626 Clinical (unspecified phase)
0.5886 Remote Similarity NPD247 Clinical (unspecified phase)
0.5868 Remote Similarity NPD9193 Approved
0.5868 Remote Similarity NPD9194 Approved
0.5839 Remote Similarity NPD515 Phase 1
0.5839 Remote Similarity NPD1567 Clinical (unspecified phase)
0.5804 Remote Similarity NPD6112 Approved
0.5796 Remote Similarity NPD3083 Approved
0.5786 Remote Similarity NPD282 Approved
0.5767 Remote Similarity NPD5666 Phase 2
0.5732 Remote Similarity NPD4171 Clinical (unspecified phase)
0.5726 Remote Similarity NPD8566 Approved
0.5725 Remote Similarity NPD300 Approved
0.5725 Remote Similarity NPD9366 Approved
0.5725 Remote Similarity NPD1775 Approved
0.5725 Remote Similarity NPD1085 Approved
0.5714 Remote Similarity NPD9081 Clinical (unspecified phase)
0.5704 Remote Similarity NPD1264 Phase 2
0.5704 Remote Similarity NPD420 Discontinued
0.5697 Remote Similarity NPD1412 Clinical (unspecified phase)
0.5694 Remote Similarity NPD9550 Approved
0.5694 Remote Similarity NPD9551 Approved
0.5682 Remote Similarity NPD9132 Discontinued
0.5669 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5664 Remote Similarity NPD1119 Phase 2
0.5662 Remote Similarity NPD4262 Discontinued
0.566 Remote Similarity NPD1122 Clinical (unspecified phase)
0.5652 Remote Similarity NPD2478 Clinical (unspecified phase)
0.5643 Remote Similarity NPD9571 Approved
0.5634 Remote Similarity NPD547 Clinical (unspecified phase)
0.5634 Remote Similarity NPD545 Clinical (unspecified phase)
0.5629 Remote Similarity NPD4716 Approved
0.5625 Remote Similarity NPD8571 Phase 3
0.5625 Remote Similarity NPD9071 Phase 3
0.5608 Remote Similarity NPD2179 Discontinued
0.5606 Remote Similarity NPD9584 Phase 2

Structure

External Identifiers

PubChem CID   76900
ChEMBL   CHEMBL506639
ZINC  

Physicochemical Properties

Molecular Weight:  151.05
ALogP:  -1.6306
MLogP:  1.35
XLogP:  -1.132
# Rotatable Bonds:  2
Polar Surface Area:  100.71
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  11

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Similar NPs/Drugs