Drug Information

Drug ID:  NPD3882
Drug Name:  chorismate synthase inhibitors (antibacterial), PanTherix
Molecular Formula:  C20H20O6
Canonical SMILES:  CCCCCOc1ccc(c(c1)O)/C=C/1Oc2c(C1=O)ccc(c2O)O
Standard InCHI:  InChI=1S/C20H20O6/c1-2-3-4-9-25-13-6-5-12(16(22)11-13)10-17-18(23)14-7-8-15(21)19(24)20(14)26-17/h5-8,10-11,21-22,24H,2-4,9H2,1H3/b17-10-
Standard InCHIKey:  DHLYGGUMBUHVOV-YVLHZVERSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3882

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.9797 NPC304954
High Similarity 0.9735 NPC195832
High Similarity 0.9662 NPC260582
High Similarity 0.9603 NPC265511
High Similarity 0.9545 NPC272722
High Similarity 0.9533 NPC477231
High Similarity 0.9533 NPC257648
High Similarity 0.947 NPC236223
High Similarity 0.947 NPC78326
High Similarity 0.947 NPC270620
High Similarity 0.947 NPC189130
High Similarity 0.947 NPC179126
High Similarity 0.9467 NPC31363
High Similarity 0.9459 NPC86847
High Similarity 0.9459 NPC140840
High Similarity 0.9423 NPC36320
High Similarity 0.9412 NPC471479
High Similarity 0.9412 NPC110070
High Similarity 0.9412 NPC471515
High Similarity 0.9412 NPC203891
High Similarity 0.9412 NPC101830
High Similarity 0.9412 NPC67876
High Similarity 0.9404 NPC60972
High Similarity 0.9404 NPC39732
High Similarity 0.9404 NPC279989
High Similarity 0.9404 NPC55205
High Similarity 0.9404 NPC82325
High Similarity 0.9396 NPC19545
High Similarity 0.9359 NPC472582
High Similarity 0.9351 NPC105242
High Similarity 0.9351 NPC9609
High Similarity 0.9351 NPC4481
High Similarity 0.9351 NPC22472
High Similarity 0.9351 NPC18607
High Similarity 0.9351 NPC55738
High Similarity 0.9351 NPC143828
High Similarity 0.9351 NPC130894
High Similarity 0.9351 NPC18772
High Similarity 0.9351 NPC176300
High Similarity 0.9351 NPC253634
High Similarity 0.9351 NPC7846
High Similarity 0.9351 NPC300943
High Similarity 0.9351 NPC191459
High Similarity 0.9351 NPC288669
High Similarity 0.9351 NPC193842
High Similarity 0.9351 NPC152166
High Similarity 0.9351 NPC115798
High Similarity 0.9351 NPC25495
High Similarity 0.9351 NPC261004
High Similarity 0.9351 NPC19687
High Similarity 0.9351 NPC204854
High Similarity 0.9346 NPC472916
High Similarity 0.9346 NPC43243
High Similarity 0.9346 NPC266960
High Similarity 0.9346 NPC471500
High Similarity 0.9346 NPC292107
High Similarity 0.9346 NPC245546
High Similarity 0.9346 NPC474638
High Similarity 0.9346 NPC49824
High Similarity 0.9342 NPC162351
High Similarity 0.9342 NPC58382
High Similarity 0.9338 NPC260895
High Similarity 0.9338 NPC125062
High Similarity 0.9338 NPC54394
High Similarity 0.9338 NPC252933
High Similarity 0.9338 NPC236769
High Similarity 0.9338 NPC200740
High Similarity 0.9329 NPC117463
High Similarity 0.9299 NPC45449
High Similarity 0.9286 NPC129684
High Similarity 0.9286 NPC78302
High Similarity 0.9286 NPC305663
High Similarity 0.9286 NPC176665
High Similarity 0.9286 NPC224137
High Similarity 0.9286 NPC235215
High Similarity 0.9286 NPC93376
High Similarity 0.9286 NPC75215
High Similarity 0.9286 NPC189179
High Similarity 0.9286 NPC472438
High Similarity 0.9286 NPC299520
High Similarity 0.9286 NPC29841
High Similarity 0.9286 NPC227192
High Similarity 0.9286 NPC287979
High Similarity 0.9286 NPC52530
High Similarity 0.9286 NPC163524
High Similarity 0.9286 NPC7973
High Similarity 0.9281 NPC152951
High Similarity 0.9281 NPC117992
High Similarity 0.9281 NPC213622
High Similarity 0.9281 NPC32557
High Similarity 0.9281 NPC256612
High Similarity 0.9281 NPC44079
High Similarity 0.9281 NPC57674
High Similarity 0.9281 NPC2928
High Similarity 0.9281 NPC230149
High Similarity 0.9281 NPC201451
High Similarity 0.9281 NPC26227
High Similarity 0.9281 NPC168247
High Similarity 0.9281 NPC189960
High Similarity 0.9281 NPC20830
High Similarity 0.9276 NPC123886
High Similarity 0.9276 NPC472912
High Similarity 0.9272 NPC149127
High Similarity 0.9272 NPC50728
High Similarity 0.9272 NPC29231
High Similarity 0.9272 NPC286342
High Similarity 0.9272 NPC166753
High Similarity 0.9272 NPC188871
High Similarity 0.9257 NPC142165
High Similarity 0.9241 NPC477517
High Similarity 0.9236 NPC1755
High Similarity 0.9236 NPC263092
High Similarity 0.9236 NPC39305
High Similarity 0.9236 NPC1706
High Similarity 0.9236 NPC59295
High Similarity 0.9236 NPC124038
High Similarity 0.9231 NPC308992
High Similarity 0.9226 NPC152904
High Similarity 0.9221 NPC268161
High Similarity 0.9221 NPC178854
High Similarity 0.9221 NPC472461
High Similarity 0.9221 NPC55619
High Similarity 0.9221 NPC13858
High Similarity 0.9221 NPC98661
High Similarity 0.9221 NPC472455
High Similarity 0.9221 NPC474520
High Similarity 0.9221 NPC200388
High Similarity 0.9221 NPC320825
High Similarity 0.9221 NPC247017
High Similarity 0.9221 NPC326037
High Similarity 0.9221 NPC100916
High Similarity 0.9216 NPC227337
High Similarity 0.9216 NPC22519
High Similarity 0.9216 NPC231018
High Similarity 0.9216 NPC18727
High Similarity 0.9216 NPC141212
High Similarity 0.9216 NPC145379
High Similarity 0.9216 NPC472915
High Similarity 0.9216 NPC70433
High Similarity 0.9216 NPC33051
High Similarity 0.9216 NPC86485
High Similarity 0.9216 NPC49402
High Similarity 0.9216 NPC273462
High Similarity 0.9216 NPC183878
High Similarity 0.9216 NPC47781
High Similarity 0.9216 NPC274327
High Similarity 0.9216 NPC469550
High Similarity 0.9216 NPC160951
High Similarity 0.9216 NPC255350
High Similarity 0.9216 NPC176775
High Similarity 0.9216 NPC69394
High Similarity 0.9211 NPC133953
High Similarity 0.9211 NPC76376
High Similarity 0.9211 NPC28274
High Similarity 0.9211 NPC50403
High Similarity 0.9205 NPC69430
High Similarity 0.9205 NPC223579
High Similarity 0.9205 NPC92722
High Similarity 0.9205 NPC87125
High Similarity 0.9205 NPC264289
High Similarity 0.9205 NPC333691
High Similarity 0.9205 NPC287101
High Similarity 0.9205 NPC48479
High Similarity 0.9205 NPC142876
High Similarity 0.9205 NPC183950
High Similarity 0.9205 NPC102003
High Similarity 0.9205 NPC40290
High Similarity 0.9205 NPC139293
High Similarity 0.9205 NPC264550
High Similarity 0.9205 NPC177298
High Similarity 0.9205 NPC159103
High Similarity 0.9205 NPC137062
High Similarity 0.9205 NPC52005
High Similarity 0.9205 NPC270465
High Similarity 0.9205 NPC200060
High Similarity 0.9205 NPC195763
High Similarity 0.92 NPC168803
High Similarity 0.92 NPC95864
High Similarity 0.9189 NPC119663
High Similarity 0.9189 NPC471417
High Similarity 0.9189 NPC254659
High Similarity 0.9187 NPC72249
High Similarity 0.9182 NPC76482
High Similarity 0.9177 NPC300053
High Similarity 0.9177 NPC108433
High Similarity 0.9177 NPC472277
High Similarity 0.9172 NPC312056
High Similarity 0.9172 NPC84515
High Similarity 0.9172 NPC238995
High Similarity 0.9172 NPC81679
High Similarity 0.9167 NPC246478
High Similarity 0.9167 NPC328102
High Similarity 0.9167 NPC263449
High Similarity 0.9167 NPC287328
High Similarity 0.9167 NPC282009
High Similarity 0.9167 NPC269906
High Similarity 0.9167 NPC472624
High Similarity 0.9161 NPC48208
High Similarity 0.9161 NPC96167
High Similarity 0.9161 NPC474208

Drug Structure

External Identifiers

TTD   DIB015049
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  356.13
ALogP  -2.733
MLogP  3
XLogP  3.804
HDA  1
HBD  3
Rotatable Bonds  10
TPSA  96.22
RO5 Violation  0