Drug Information

Drug ID:  NPD7139
Drug Name:  
Molecular Formula:  C28H44N2O23
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](N=C(O)C)[C@H](O)O[C@@H]([C@H]2O)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)N=C(O)C
Standard InCHI:  InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-/m1/s1
Standard InCHIKey:  KIUKXJAPPMFGSW-DNGZLQJQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7139

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 0.87 NPC188453
High Similarity 0.87 NPC42320
Intermediate Similarity 0.8378 NPC305261
Intermediate Similarity 0.766 NPC316807
Intermediate Similarity 0.76 NPC292345
Intermediate Similarity 0.7549 NPC208537
Intermediate Similarity 0.7549 NPC270005
Intermediate Similarity 0.7404 NPC470283
Intermediate Similarity 0.7041 NPC318258
Remote Similarity 0.6923 NPC470284
Remote Similarity 0.6842 NPC137453
Remote Similarity 0.6809 NPC327486
Remote Similarity 0.6809 NPC223174
Remote Similarity 0.6809 NPC327753
Remote Similarity 0.6796 NPC83839
Remote Similarity 0.6786 NPC227622
Remote Similarity 0.6754 NPC475918
Remote Similarity 0.6726 NPC221148
Remote Similarity 0.6702 NPC250619
Remote Similarity 0.6697 NPC330590
Remote Similarity 0.6596 NPC32148
Remote Similarity 0.6569 NPC269318
Remote Similarity 0.6569 NPC173328
Remote Similarity 0.6569 NPC475327
Remote Similarity 0.6569 NPC475667
Remote Similarity 0.6569 NPC238056
Remote Similarity 0.6569 NPC475270
Remote Similarity 0.6569 NPC297768
Remote Similarity 0.6569 NPC476087
Remote Similarity 0.6569 NPC186992
Remote Similarity 0.6569 NPC477347
Remote Similarity 0.6566 NPC477350
Remote Similarity 0.6541 NPC243680
Remote Similarity 0.6541 NPC200788
Remote Similarity 0.6538 NPC125253
Remote Similarity 0.6538 NPC192025
Remote Similarity 0.6538 NPC253975
Remote Similarity 0.6514 NPC315334
Remote Similarity 0.65 NPC476783
Remote Similarity 0.65 NPC476782
Remote Similarity 0.65 NPC476781
Remote Similarity 0.65 NPC216883
Remote Similarity 0.6471 NPC471420
Remote Similarity 0.6444 NPC82931
Remote Similarity 0.6444 NPC210729
Remote Similarity 0.6444 NPC172365
Remote Similarity 0.6442 NPC477332
Remote Similarity 0.6442 NPC472352
Remote Similarity 0.6442 NPC60849
Remote Similarity 0.6436 NPC113745
Remote Similarity 0.6436 NPC475425
Remote Similarity 0.6436 NPC146380
Remote Similarity 0.6436 NPC477325
Remote Similarity 0.6436 NPC477328
Remote Similarity 0.6436 NPC477323
Remote Similarity 0.6436 NPC477329
Remote Similarity 0.6436 NPC109887
Remote Similarity 0.6436 NPC477326
Remote Similarity 0.6436 NPC477330
Remote Similarity 0.6436 NPC281563
Remote Similarity 0.6436 NPC477320
Remote Similarity 0.6429 NPC39266
Remote Similarity 0.6429 NPC169085
Remote Similarity 0.6429 NPC9763
Remote Similarity 0.6429 NPC163812
Remote Similarity 0.6429 NPC225748
Remote Similarity 0.6423 NPC475892
Remote Similarity 0.6422 NPC328646
Remote Similarity 0.6391 NPC145899
Remote Similarity 0.6383 NPC76881
Remote Similarity 0.6383 NPC12040
Remote Similarity 0.6381 NPC476523
Remote Similarity 0.6373 NPC146992
Remote Similarity 0.6373 NPC477346
Remote Similarity 0.6373 NPC294748
Remote Similarity 0.6373 NPC22742
Remote Similarity 0.6373 NPC158302
Remote Similarity 0.6373 NPC477344
Remote Similarity 0.6373 NPC85759
Remote Similarity 0.637 NPC265908
Remote Similarity 0.6355 NPC43850
Remote Similarity 0.6355 NPC123746
Remote Similarity 0.6355 NPC314408
Remote Similarity 0.6355 NPC477060
Remote Similarity 0.6355 NPC314007
Remote Similarity 0.635 NPC475394
Remote Similarity 0.635 NPC475152
Remote Similarity 0.635 NPC475584
Remote Similarity 0.6316 NPC280941
Remote Similarity 0.6316 NPC235772
Remote Similarity 0.6316 NPC75318
Remote Similarity 0.6316 NPC315036
Remote Similarity 0.6311 NPC267592
Remote Similarity 0.6275 NPC150557
Remote Similarity 0.6263 NPC206823
Remote Similarity 0.625 NPC477318
Remote Similarity 0.625 NPC477317
Remote Similarity 0.625 NPC27289
Remote Similarity 0.625 NPC115013
Remote Similarity 0.625 NPC472203
Remote Similarity 0.625 NPC89843
Remote Similarity 0.625 NPC472204
Remote Similarity 0.625 NPC184915
Remote Similarity 0.625 NPC477331
Remote Similarity 0.625 NPC472200
Remote Similarity 0.625 NPC472205
Remote Similarity 0.625 NPC123204
Remote Similarity 0.625 NPC44782
Remote Similarity 0.625 NPC477319
Remote Similarity 0.625 NPC259294
Remote Similarity 0.625 NPC126685
Remote Similarity 0.625 NPC119583
Remote Similarity 0.625 NPC307400
Remote Similarity 0.625 NPC143421
Remote Similarity 0.625 NPC472202
Remote Similarity 0.625 NPC284651
Remote Similarity 0.625 NPC472201
Remote Similarity 0.625 NPC183888
Remote Similarity 0.625 NPC290012
Remote Similarity 0.625 NPC169345
Remote Similarity 0.625 NPC224953
Remote Similarity 0.6241 NPC76999
Remote Similarity 0.6239 NPC176381
Remote Similarity 0.6239 NPC195969
Remote Similarity 0.6224 NPC52268
Remote Similarity 0.6224 NPC53760
Remote Similarity 0.6204 NPC470282
Remote Similarity 0.6186 NPC50228
Remote Similarity 0.6186 NPC97736
Remote Similarity 0.6176 NPC314968
Remote Similarity 0.6176 NPC314772
Remote Similarity 0.617 NPC258690
Remote Similarity 0.617 NPC317651
Remote Similarity 0.6165 NPC119794
Remote Similarity 0.6165 NPC73829
Remote Similarity 0.6134 NPC59589
Remote Similarity 0.6122 NPC285003
Remote Similarity 0.6122 NPC211428
Remote Similarity 0.6122 NPC241265
Remote Similarity 0.6119 NPC477072
Remote Similarity 0.6111 NPC477728
Remote Similarity 0.6111 NPC306838
Remote Similarity 0.6111 NPC313552
Remote Similarity 0.6094 NPC94319
Remote Similarity 0.609 NPC475472
Remote Similarity 0.6069 NPC265699
Remote Similarity 0.6061 NPC315387
Remote Similarity 0.6061 NPC316205
Remote Similarity 0.6058 NPC70574
Remote Similarity 0.6055 NPC214376
Remote Similarity 0.6053 NPC160066
Remote Similarity 0.6047 NPC325750
Remote Similarity 0.6043 NPC162910
Remote Similarity 0.6038 NPC248415
Remote Similarity 0.6027 NPC187497
Remote Similarity 0.6027 NPC113620
Remote Similarity 0.6027 NPC174336
Remote Similarity 0.6027 NPC475599
Remote Similarity 0.6027 NPC100612
Remote Similarity 0.602 NPC67099
Remote Similarity 0.6014 NPC180770
Remote Similarity 0.6014 NPC302276
Remote Similarity 0.5982 NPC475603
Remote Similarity 0.5982 NPC61894
Remote Similarity 0.5981 NPC155670
Remote Similarity 0.5981 NPC95478
Remote Similarity 0.5981 NPC145748
Remote Similarity 0.5962 NPC473984
Remote Similarity 0.5962 NPC98750
Remote Similarity 0.5959 NPC475527
Remote Similarity 0.5957 NPC141669
Remote Similarity 0.5957 NPC298469
Remote Similarity 0.5957 NPC69176
Remote Similarity 0.5957 NPC193579
Remote Similarity 0.5957 NPC284625
Remote Similarity 0.5948 NPC474952
Remote Similarity 0.5946 NPC477729
Remote Similarity 0.5943 NPC271772
Remote Similarity 0.5943 NPC315969
Remote Similarity 0.5943 NPC36927
Remote Similarity 0.5926 NPC227051
Remote Similarity 0.5918 NPC206601
Remote Similarity 0.5915 NPC298067
Remote Similarity 0.5915 NPC214821
Remote Similarity 0.5909 NPC314282
Remote Similarity 0.5897 NPC255175
Remote Similarity 0.5897 NPC471628
Remote Similarity 0.5897 NPC225978
Remote Similarity 0.5897 NPC56298
Remote Similarity 0.5897 NPC271207
Remote Similarity 0.5897 NPC206711
Remote Similarity 0.5888 NPC263058
Remote Similarity 0.5882 NPC318142
Remote Similarity 0.5878 NPC314451
Remote Similarity 0.5878 NPC313333
Remote Similarity 0.5878 NPC313342
Remote Similarity 0.5878 NPC314512
Remote Similarity 0.5859 NPC473985
Remote Similarity 0.5859 NPC313802
Remote Similarity 0.5859 NPC474299

Drug Structure

External Identifiers

TTD   DNCL003539; DNAP001518
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3084049
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  776.23
ALogP  -6.9967
MLogP  1.79
XLogP  -6.324
HDA  25
HBD  14
Rotatable Bonds  28
TPSA  406.69
RO5 Violation  3