Natural Product: NPC317872

Natural Product ID:  NPC317872
Common Name:   4-Methyl-5-Nitrobenzene-1,2-Diol
IUPAC Name:   4-methyl-5-nitrobenzene-1,2-diol
Synonyms:  
Molecular Formula:   C7H7NO4
Standard InCHIKey:  WLLRAKCRHPMKNA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
Canonical SMILES:  O=N(=O)c1cc(O)c(cc1C)O
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
NPO30084 Pseudomonas sp. Species Pseudomonadaceae Bacteria PMID[8195105]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT269 Individual Protein Nitric-oxide synthase, brain Rattus norvegicus Inhibition = 35 % 11738563

  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 NPC317872 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
0.7717 Intermediate Similarity NPC44836
0.7481 Intermediate Similarity NPC280382
0.7174 Intermediate Similarity NPC321869
0.7162 Intermediate Similarity NPC126637
0.7143 Intermediate Similarity NPC329358
0.7134 Intermediate Similarity NPC477185
0.7132 Intermediate Similarity NPC222982
0.7125 Intermediate Similarity NPC72291
0.7077 Intermediate Similarity NPC256838
0.7015 Intermediate Similarity NPC9336
0.7006 Intermediate Similarity NPC477187
0.6985 Remote Similarity NPC322735
0.6934 Remote Similarity NPC329190
0.6867 Remote Similarity NPC310894
0.6846 Remote Similarity NPC70201
0.6821 Remote Similarity NPC166667
0.6812 Remote Similarity NPC142599
0.6797 Remote Similarity NPC107522
0.6791 Remote Similarity NPC76327
0.6788 Remote Similarity NPC146422
0.6748 Remote Similarity NPC235628
0.6743 Remote Similarity NPC477186
0.6687 Remote Similarity NPC184161
0.6667 Remote Similarity NPC300020
0.6667 Remote Similarity NPC302171
0.6667 Remote Similarity NPC33338
0.6643 Remote Similarity NPC252817
0.662 Remote Similarity NPC85276
0.6599 Remote Similarity NPC318965
0.6591 Remote Similarity NPC223393
0.6567 Remote Similarity NPC52087
0.6565 Remote Similarity NPC109955
0.6554 Remote Similarity NPC321561
0.6522 Remote Similarity NPC40209
0.6515 Remote Similarity NPC131587
0.6503 Remote Similarity NPC122009
0.6493 Remote Similarity NPC477801
0.6493 Remote Similarity NPC477802
0.6493 Remote Similarity NPC196479
0.649 Remote Similarity NPC308885
0.649 Remote Similarity NPC255550
0.649 Remote Similarity NPC313466
0.6486 Remote Similarity NPC314278
0.6485 Remote Similarity NPC291359
0.6481 Remote Similarity NPC219383
0.6478 Remote Similarity NPC146370
0.6466 Remote Similarity NPC29601
0.6463 Remote Similarity NPC10730
0.6463 Remote Similarity NPC10875
0.6458 Remote Similarity NPC268572
0.6455 Remote Similarity NPC471561
0.6449 Remote Similarity NPC71266
0.6447 Remote Similarity NPC130595
0.6447 Remote Similarity NPC93882
0.6444 Remote Similarity NPC120719
0.6444 Remote Similarity NPC79672
0.6444 Remote Similarity NPC471511
0.6437 Remote Similarity NPC98416
0.6434 Remote Similarity NPC283468
0.6418 Remote Similarity NPC110764
0.6414 Remote Similarity NPC115627
0.6414 Remote Similarity NPC118522
0.6414 Remote Similarity NPC169207
0.6405 Remote Similarity NPC313737
0.6405 Remote Similarity NPC6854
0.6405 Remote Similarity NPC285078
0.64 Remote Similarity NPC16031
0.64 Remote Similarity NPC145888
0.64 Remote Similarity NPC161593
0.6374 Remote Similarity NPC326634
0.637 Remote Similarity NPC311660
0.637 Remote Similarity NPC284078
0.6369 Remote Similarity NPC323123
0.6364 Remote Similarity NPC218530
0.6358 Remote Similarity NPC168153
0.6351 Remote Similarity NPC318777
0.6351 Remote Similarity NPC140359
0.6351 Remote Similarity NPC13020
0.635 Remote Similarity NPC1786
0.635 Remote Similarity NPC1075
0.635 Remote Similarity NPC294902
0.635 Remote Similarity NPC477814
0.634 Remote Similarity NPC88667
0.6331 Remote Similarity NPC228343
0.6331 Remote Similarity NPC254833
0.6331 Remote Similarity NPC255721
0.6329 Remote Similarity NPC470090
0.6329 Remote Similarity NPC301702
0.6324 Remote Similarity NPC12278
0.6316 Remote Similarity NPC257354
0.6306 Remote Similarity NPC170170
0.6306 Remote Similarity NPC219233
0.6306 Remote Similarity NPC211468
0.6304 Remote Similarity NPC37584
0.6294 Remote Similarity NPC19555
0.6292 Remote Similarity NPC28425
0.6286 Remote Similarity NPC226914
0.6283 Remote Similarity NPC477825
0.6282 Remote Similarity NPC159722
0.6282 Remote Similarity NPC43218
0.6282 Remote Similarity NPC301050
0.6282 Remote Similarity NPC131204
0.6277 Remote Similarity NPC239291
0.6271 Remote Similarity NPC311936
0.6266 Remote Similarity NPC314113
0.6259 Remote Similarity NPC105727
0.6259 Remote Similarity NPC34864
0.6259 Remote Similarity NPC114392
0.6259 Remote Similarity NPC58427
0.6241 Remote Similarity NPC226250
0.6236 Remote Similarity NPC119579
0.6235 Remote Similarity NPC315829
0.6232 Remote Similarity NPC19149
0.6225 Remote Similarity NPC236347
0.6225 Remote Similarity NPC323775
0.6223 Remote Similarity NPC135887
0.6223 Remote Similarity NPC199277
0.6218 Remote Similarity NPC159589
0.6214 Remote Similarity NPC246358
0.6214 Remote Similarity NPC7097
0.6214 Remote Similarity NPC233731
0.6214 Remote Similarity NPC172046
0.6214 Remote Similarity NPC36108
0.6211 Remote Similarity NPC294249
0.6205 Remote Similarity NPC37272
0.6188 Remote Similarity NPC320088
0.6187 Remote Similarity NPC176527
0.6186 Remote Similarity NPC477827
0.6186 Remote Similarity NPC477826
0.6184 Remote Similarity NPC153990
0.6184 Remote Similarity NPC259098
0.6184 Remote Similarity NPC251571
0.6184 Remote Similarity NPC197680
0.618 Remote Similarity NPC215747
0.618 Remote Similarity NPC192939
0.6178 Remote Similarity NPC316574
0.6173 Remote Similarity NPC471531
0.617 Remote Similarity NPC174096
0.617 Remote Similarity NPC222084
0.617 Remote Similarity NPC120982
0.617 Remote Similarity NPC226401
0.617 Remote Similarity NPC147634
0.617 Remote Similarity NPC79793
0.6167 Remote Similarity NPC276674
0.6167 Remote Similarity NPC33902
0.6159 Remote Similarity NPC428
0.6159 Remote Similarity NPC24233
0.6159 Remote Similarity NPC476571
0.6159 Remote Similarity NPC246587
0.6159 Remote Similarity NPC147390
0.6159 Remote Similarity NPC135538
0.6154 Remote Similarity NPC95381
0.6154 Remote Similarity NPC475326
0.6154 Remote Similarity NPC264782
0.6154 Remote Similarity NPC148969
0.6154 Remote Similarity NPC264558
0.6149 Remote Similarity NPC225381
0.6149 Remote Similarity NPC323798
0.6143 Remote Similarity NPC233835
0.6142 Remote Similarity NPC477828
0.6131 Remote Similarity NPC178902
0.6131 Remote Similarity NPC469428
0.6131 Remote Similarity NPC68055
0.6129 Remote Similarity NPC214869
0.6129 Remote Similarity NPC474188
0.6127 Remote Similarity NPC173746
0.6127 Remote Similarity NPC257124
0.6127 Remote Similarity NPC187583
0.6127 Remote Similarity NPC156840
0.6127 Remote Similarity NPC179002
0.6127 Remote Similarity NPC257430
0.6127 Remote Similarity NPC8547
0.6127 Remote Similarity NPC139617
0.6127 Remote Similarity NPC297657
0.6127 Remote Similarity NPC78918
0.6127 Remote Similarity NPC268032
0.6124 Remote Similarity NPC260118
0.6115 Remote Similarity NPC6913
0.6111 Remote Similarity NPC33749
0.6111 Remote Similarity NPC125852
0.6111 Remote Similarity NPC328593
0.6111 Remote Similarity NPC261453
0.6104 Remote Similarity NPC195749
0.6104 Remote Similarity NPC35961
0.6104 Remote Similarity NPC52029
0.6103 Remote Similarity NPC155847
0.6103 Remote Similarity NPC289381
0.6103 Remote Similarity NPC91234
0.6101 Remote Similarity NPC314252
0.6099 Remote Similarity NPC55617
0.6099 Remote Similarity NPC62258
0.6099 Remote Similarity NPC22928
0.6098 Remote Similarity NPC191376
0.6098 Remote Similarity NPC321505
0.6098 Remote Similarity NPC179825
0.6094 Remote Similarity NPC150837
0.6084 Remote Similarity NPC97221
0.6084 Remote Similarity NPC192768
0.6084 Remote Similarity NPC51698
0.6084 Remote Similarity NPC151895

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317872 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
0.8345 Intermediate Similarity NPD711 Discontinued
0.7658 Intermediate Similarity NPD1293 Approved
0.7453 Intermediate Similarity NPD1220 Phase 1
0.7423 Intermediate Similarity NPD1221 Approved
0.6934 Remote Similarity NPD286 Approved
0.6791 Remote Similarity NPD9507 Approved
0.6788 Remote Similarity NPD9379 Approved
0.6788 Remote Similarity NPD9377 Approved
0.6765 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9247 Phase 3
0.6575 Remote Similarity NPD9622 Approved
0.6573 Remote Similarity NPD5641 Discontinued
0.6554 Remote Similarity NPD258 Approved
0.6554 Remote Similarity NPD257 Approved
0.6549 Remote Similarity NPD313 Approved
0.6522 Remote Similarity NPD9376 Approved
0.6507 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6503 Remote Similarity NPD3296 Phase 1
0.649 Remote Similarity NPD3144 Approved
0.649 Remote Similarity NPD3145 Approved
0.6452 Remote Similarity NPD204 Clinical (unspecified phase)
0.6447 Remote Similarity NPD2674 Phase 3
0.6419 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6414 Remote Similarity NPD9384 Approved
0.6414 Remote Similarity NPD9381 Approved
0.6402 Remote Similarity NPD5617 Suspended
0.64 Remote Similarity NPD9569 Approved
0.6376 Remote Similarity NPD3055 Approved
0.6376 Remote Similarity NPD3053 Approved
0.6352 Remote Similarity NPD5819 Phase 2
0.634 Remote Similarity NPD259 Phase 1
0.6331 Remote Similarity NPD3022 Approved
0.6331 Remote Similarity NPD3021 Approved
0.6329 Remote Similarity NPD75 Approved
0.6329 Remote Similarity NPD9277 Approved
0.6316 Remote Similarity NPD9536 Phase 1
0.6316 Remote Similarity NPD9537 Phase 1
0.6306 Remote Similarity NPD1632 Clinical (unspecified phase)
0.6299 Remote Similarity NPD825 Approved
0.6299 Remote Similarity NPD826 Approved
0.629 Remote Similarity NPD7255 Clinical (unspecified phase)
0.6266 Remote Similarity NPD9278 Suspended
0.6266 Remote Similarity NPD9275 Approved
0.6266 Remote Similarity NPD9276 Approved
0.6266 Remote Similarity NPD9274 Approved
0.6266 Remote Similarity NPD521 Clinical (unspecified phase)
0.6265 Remote Similarity NPD2672 Discontinued
0.6264 Remote Similarity NPD3634 Approved
0.6264 Remote Similarity NPD3633 Approved
0.6258 Remote Similarity NPD275 Approved
0.6258 Remote Similarity NPD555 Phase 2
0.6258 Remote Similarity NPD274 Approved
0.6257 Remote Similarity NPD3511 Discontinued
0.6257 Remote Similarity NPD2821 Approved
0.625 Remote Similarity NPD3241 Phase 2
0.6242 Remote Similarity NPD1162 Approved
0.6241 Remote Similarity NPD308 Approved
0.6234 Remote Similarity NPD1136 Approved
0.6234 Remote Similarity NPD1132 Approved
0.6234 Remote Similarity NPD1130 Approved
0.6225 Remote Similarity NPD9621 Approved
0.6225 Remote Similarity NPD9620 Approved
0.6225 Remote Similarity NPD9619 Approved
0.6218 Remote Similarity NPD471 Approved
0.6211 Remote Similarity NPD302 Approved
0.6207 Remote Similarity NPD457 Approved
0.62 Remote Similarity NPD5310 Approved
0.62 Remote Similarity NPD5311 Approved
0.6182 Remote Similarity NPD950 Clinical (unspecified phase)
0.6181 Remote Similarity NPD9342 Approved
0.6178 Remote Similarity NPD6296 Discontinued
0.6178 Remote Similarity NPD9279 Approved
0.6178 Remote Similarity NPD6636 Phase 3
0.6169 Remote Similarity NPD597 Approved
0.6169 Remote Similarity NPD601 Approved
0.6169 Remote Similarity NPD598 Approved
0.6149 Remote Similarity NPD677 Clinical (unspecified phase)
0.6135 Remote Similarity NPD2420 Approved
0.6135 Remote Similarity NPD2421 Approved
0.6127 Remote Similarity NPD228 Approved
0.6111 Remote Similarity NPD9618 Approved
0.6111 Remote Similarity NPD9614 Approved
0.6102 Remote Similarity NPD7479 Phase 2
0.6099 Remote Similarity NPD3398 Discontinued
0.6092 Remote Similarity NPD4083 Discontinued
0.6087 Remote Similarity NPD9608 Approved
0.6087 Remote Similarity NPD965 Approved
0.6087 Remote Similarity NPD4740 Approved
0.6087 Remote Similarity NPD9610 Approved
0.6082 Remote Similarity NPD3453 Discontinued
0.6074 Remote Similarity NPD3845 Phase 1
0.6074 Remote Similarity NPD2422 Clinical (unspecified phase)
0.6071 Remote Similarity NPD2789 Approved
0.6054 Remote Similarity NPD7125 Discontinued
0.6049 Remote Similarity NPD1196 Approved
0.6016 Remote Similarity NPD111 Approved
0.6013 Remote Similarity NPD817 Approved
0.6013 Remote Similarity NPD823 Approved
0.6 Remote Similarity NPD935 Clinical (unspecified phase)
0.6 Remote Similarity NPD9570 Approved
0.5988 Remote Similarity NPD1195 Approved
0.5988 Remote Similarity NPD814 Clinical (unspecified phase)
0.5987 Remote Similarity NPD3059 Approved
0.5987 Remote Similarity NPD3061 Approved
0.5987 Remote Similarity NPD3062 Approved
0.5986 Remote Similarity NPD254 Approved
0.5978 Remote Similarity NPD2843 Phase 2
0.5978 Remote Similarity NPD2845 Phase 2
0.5976 Remote Similarity NPD1084 Clinical (unspecified phase)
0.5969 Remote Similarity NPD956 Clinical (unspecified phase)
0.5965 Remote Similarity NPD5599 Discontinued
0.5964 Remote Similarity NPD1405 Approved
0.5962 Remote Similarity NPD2028 Clinical (unspecified phase)
0.5956 Remote Similarity NPD4084 Clinical (unspecified phase)
0.5952 Remote Similarity NPD5811 Approved
0.5952 Remote Similarity NPD3229 Phase 2
0.5944 Remote Similarity NPD5637 Discontinued
0.5939 Remote Similarity NPD1543 Discontinued
0.5931 Remote Similarity NPD2234 Approved
0.5931 Remote Similarity NPD2228 Approved
0.5931 Remote Similarity NPD2229 Approved
0.5931 Remote Similarity NPD456 Approved
0.592 Remote Similarity NPD3251 Approved
0.5917 Remote Similarity NPD3684 Discontinued
0.5917 Remote Similarity NPD1557 Discontinued
0.5912 Remote Similarity NPD5314 Approved
0.5909 Remote Similarity NPD9723 Approved
0.5893 Remote Similarity NPD9715 Phase 2
0.5893 Remote Similarity NPD2883 Discontinued
0.5892 Remote Similarity NPD7629 Clinical (unspecified phase)
0.5892 Remote Similarity NPD7628 Phase 3
0.5892 Remote Similarity NPD7630 Phase 3
0.5887 Remote Similarity NPD1445 Approved
0.5887 Remote Similarity NPD1444 Approved
0.5886 Remote Similarity NPD756 Suspended
0.5882 Remote Similarity NPD2468 Approved
0.5882 Remote Similarity NPD2469 Approved
0.5882 Remote Similarity NPD6046 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3778 Approved
0.5882 Remote Similarity NPD9695 Approved
0.5879 Remote Similarity NPD3141 Discontinued
0.5879 Remote Similarity NPD1305 Clinical (unspecified phase)
0.587 Remote Similarity NPD4951 Discontinued
0.5868 Remote Similarity NPD9509 Clinical (unspecified phase)
0.5862 Remote Similarity NPD3252 Approved
0.586 Remote Similarity NPD9471 Clinical (unspecified phase)
0.5852 Remote Similarity NPD4606 Clinical (unspecified phase)
0.5847 Remote Similarity NPD6344 Clinical (unspecified phase)
0.5843 Remote Similarity NPD2752 Clinical (unspecified phase)
0.5838 Remote Similarity NPD19 Approved
0.5838 Remote Similarity NPD1742 Approved
0.5838 Remote Similarity NPD1743 Approved
0.5829 Remote Similarity NPD2341 Discontinued
0.5819 Remote Similarity NPD2216 Approved
0.5819 Remote Similarity NPD2215 Approved
0.5806 Remote Similarity NPD2195 Approved
0.5806 Remote Similarity NPD2194 Approved
0.5802 Remote Similarity NPD3391 Approved
0.5799 Remote Similarity NPD4003 Phase 3
0.5798 Remote Similarity NPD3631 Phase 3
0.5789 Remote Similarity NPD1440 Discontinued
0.5789 Remote Similarity NPD4604 Approved
0.5789 Remote Similarity NPD4605 Approved
0.5789 Remote Similarity NPD1622 Discontinued
0.5787 Remote Similarity NPD6365 Clinical (unspecified phase)
0.5782 Remote Similarity NPD1793 Approved
0.5782 Remote Similarity NPD1791 Approved
0.5772 Remote Similarity NPD9616 Approved
0.5772 Remote Similarity NPD9615 Approved
0.5772 Remote Similarity NPD9613 Approved
0.5771 Remote Similarity NPD4796 Discontinued
0.5767 Remote Similarity NPD7083 Clinical (unspecified phase)
0.5765 Remote Similarity NPD824 Approved
0.5764 Remote Similarity NPD1792 Phase 2
0.5764 Remote Similarity NPD9380 Clinical (unspecified phase)
0.5762 Remote Similarity NPD9272 Approved
0.5761 Remote Similarity NPD6045 Phase 3
0.5755 Remote Similarity NPD1242 Phase 1
0.5754 Remote Similarity NPD5602 Clinical (unspecified phase)
0.5752 Remote Similarity NPD522 Approved
0.5743 Remote Similarity NPD255 Approved
0.5743 Remote Similarity NPD256 Approved
0.5741 Remote Similarity NPD1169 Approved
0.5739 Remote Similarity NPD7129 Suspended
0.5735 Remote Similarity NPD2934 Approved
0.5735 Remote Similarity NPD2933 Approved
0.5735 Remote Similarity NPD1432 Clinical (unspecified phase)
0.5733 Remote Similarity NPD316 Approved
0.5733 Remote Similarity NPD2226 Clinical (unspecified phase)
0.5732 Remote Similarity NPD7153 Discontinued
0.5732 Remote Similarity NPD1908 Phase 2
0.5732 Remote Similarity NPD4664 Clinical (unspecified phase)
0.573 Remote Similarity NPD3975 Discontinued
0.5724 Remote Similarity NPD1981 Approved
0.5724 Remote Similarity NPD1980 Approved
0.5724 Remote Similarity NPD1983 Approved
0.5714 Remote Similarity NPD4379 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5610 Approved
0.5714 Remote Similarity NPD955 Approved
0.5714 Remote Similarity NPD6184 Discontinued

Structure

External Identifiers

PubChem CID   4660280
ChEMBL   CHEMBL288833
ZINC  

Physicochemical Properties

Molecular Weight:  169.04
ALogP:  0.3815
MLogP:  1.68
XLogP:  1.298
# Rotatable Bonds:  5
Polar Surface Area:  83.6
# H-Bond Aceptor:  0
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  12

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs