Drug Information

Drug ID:  NPD6702
Drug Name:  Tauroselcholic Acid
Molecular Formula:  C26H45NO7SSe
Canonical SMILES:  O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C[Se]CC(=NCCS(=O)(=O)O)O)C)C)O)C
Standard InCHI:  InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Standard InCHIKey:  JCMLWGQJPSGGEI-HZAMXZRMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6702

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 0.9651 NPC247891
High Similarity 0.9651 NPC159390
High Similarity 0.9651 NPC133995
High Similarity 0.9419 NPC283751
High Similarity 0.9302 NPC320478
High Similarity 0.8977 NPC317363
Intermediate Similarity 0.83 NPC478053
Intermediate Similarity 0.7742 NPC119633
Intermediate Similarity 0.7742 NPC323958
Intermediate Similarity 0.7742 NPC321340
Intermediate Similarity 0.7742 NPC270957
Intermediate Similarity 0.7742 NPC171698
Intermediate Similarity 0.7527 NPC175419
Intermediate Similarity 0.7419 NPC323180
Intermediate Similarity 0.7222 NPC473916
Intermediate Similarity 0.7222 NPC477602
Intermediate Similarity 0.7222 NPC477601
Intermediate Similarity 0.7204 NPC192456
Intermediate Similarity 0.7159 NPC478103
Intermediate Similarity 0.7126 NPC66407
Intermediate Similarity 0.7045 NPC251201
Intermediate Similarity 0.7045 NPC63588
Intermediate Similarity 0.7045 NPC192192
Intermediate Similarity 0.7045 NPC232925
Intermediate Similarity 0.7 NPC478130
Remote Similarity 0.6966 NPC187471
Remote Similarity 0.6966 NPC1340
Remote Similarity 0.6966 NPC252182
Remote Similarity 0.6966 NPC127094
Remote Similarity 0.6966 NPC470071
Remote Similarity 0.6932 NPC254037
Remote Similarity 0.6932 NPC129829
Remote Similarity 0.6932 NPC477820
Remote Similarity 0.6917 NPC473549
Remote Similarity 0.6889 NPC470610
Remote Similarity 0.6889 NPC153719
Remote Similarity 0.6857 NPC201712
Remote Similarity 0.6842 NPC109533
Remote Similarity 0.6824 NPC114891
Remote Similarity 0.6813 NPC48795
Remote Similarity 0.6813 NPC304499
Remote Similarity 0.6782 NPC142712
Remote Similarity 0.6778 NPC323900
Remote Similarity 0.6778 NPC477821
Remote Similarity 0.6778 NPC477823
Remote Similarity 0.6778 NPC473552
Remote Similarity 0.6778 NPC477822
Remote Similarity 0.6778 NPC324984
Remote Similarity 0.6742 NPC107919
Remote Similarity 0.6739 NPC243027
Remote Similarity 0.6739 NPC196136
Remote Similarity 0.6739 NPC158208
Remote Similarity 0.6739 NPC317242
Remote Similarity 0.6706 NPC71460
Remote Similarity 0.6706 NPC218585
Remote Similarity 0.6706 NPC148174
Remote Similarity 0.6705 NPC48079
Remote Similarity 0.6705 NPC473230
Remote Similarity 0.6705 NPC475884
Remote Similarity 0.6701 NPC478054
Remote Similarity 0.6667 NPC41577
Remote Similarity 0.6667 NPC473276
Remote Similarity 0.6667 NPC477603
Remote Similarity 0.6667 NPC473537
Remote Similarity 0.6667 NPC474380
Remote Similarity 0.6667 NPC163597
Remote Similarity 0.6633 NPC320824
Remote Similarity 0.663 NPC192501
Remote Similarity 0.663 NPC10476
Remote Similarity 0.663 NPC228994
Remote Similarity 0.6629 NPC472741
Remote Similarity 0.6604 NPC252564
Remote Similarity 0.6604 NPC475249
Remote Similarity 0.6596 NPC474574
Remote Similarity 0.6596 NPC302578
Remote Similarity 0.6596 NPC185915
Remote Similarity 0.6596 NPC11907
Remote Similarity 0.6596 NPC477227
Remote Similarity 0.6596 NPC192046
Remote Similarity 0.6596 NPC133596
Remote Similarity 0.6596 NPC128951
Remote Similarity 0.6596 NPC105208
Remote Similarity 0.6596 NPC64081
Remote Similarity 0.6593 NPC157422
Remote Similarity 0.6593 NPC100586
Remote Similarity 0.6593 NPC109457
Remote Similarity 0.6591 NPC44122
Remote Similarity 0.6559 NPC270306
Remote Similarity 0.6559 NPC231680
Remote Similarity 0.6559 NPC91387
Remote Similarity 0.6556 NPC470830
Remote Similarity 0.6556 NPC299948
Remote Similarity 0.6556 NPC241085
Remote Similarity 0.6552 NPC69149
Remote Similarity 0.6552 NPC159654
Remote Similarity 0.6552 NPC281540
Remote Similarity 0.6552 NPC118937
Remote Similarity 0.6552 NPC167995
Remote Similarity 0.6531 NPC246956
Remote Similarity 0.6526 NPC67657
Remote Similarity 0.6526 NPC34046
Remote Similarity 0.6526 NPC80089
Remote Similarity 0.6526 NPC18857
Remote Similarity 0.6526 NPC329117
Remote Similarity 0.6526 NPC324700
Remote Similarity 0.6526 NPC147993
Remote Similarity 0.6526 NPC171426
Remote Similarity 0.6526 NPC224802
Remote Similarity 0.6517 NPC475172
Remote Similarity 0.6484 NPC282454
Remote Similarity 0.6484 NPC231945
Remote Similarity 0.6481 NPC475518
Remote Similarity 0.6458 NPC80891
Remote Similarity 0.6458 NPC287452
Remote Similarity 0.6458 NPC477282
Remote Similarity 0.6458 NPC201276
Remote Similarity 0.6458 NPC220379
Remote Similarity 0.6458 NPC81074
Remote Similarity 0.6452 NPC472503
Remote Similarity 0.6452 NPC308440
Remote Similarity 0.6444 NPC474756
Remote Similarity 0.6437 NPC249078
Remote Similarity 0.6437 NPC209686
Remote Similarity 0.6437 NPC236099
Remote Similarity 0.6436 NPC477600
Remote Similarity 0.6429 NPC477599
Remote Similarity 0.6421 NPC202540
Remote Similarity 0.6421 NPC212453
Remote Similarity 0.6421 NPC476233
Remote Similarity 0.6413 NPC131506
Remote Similarity 0.6413 NPC195530
Remote Similarity 0.6413 NPC473279
Remote Similarity 0.6413 NPC157777
Remote Similarity 0.6392 NPC71535
Remote Similarity 0.6392 NPC78545
Remote Similarity 0.6383 NPC103822
Remote Similarity 0.6374 NPC470833
Remote Similarity 0.6354 NPC477819
Remote Similarity 0.6354 NPC31828
Remote Similarity 0.6354 NPC471769
Remote Similarity 0.6354 NPC471045
Remote Similarity 0.6354 NPC477817
Remote Similarity 0.6353 NPC476735
Remote Similarity 0.6344 NPC232112
Remote Similarity 0.6344 NPC473238
Remote Similarity 0.6344 NPC472341
Remote Similarity 0.6333 NPC63190
Remote Similarity 0.6327 NPC73515
Remote Similarity 0.6327 NPC469745
Remote Similarity 0.6316 NPC4209
Remote Similarity 0.6289 NPC80297
Remote Similarity 0.6289 NPC476176
Remote Similarity 0.6289 NPC472742
Remote Similarity 0.6289 NPC116119
Remote Similarity 0.6289 NPC475727
Remote Similarity 0.6277 NPC477508
Remote Similarity 0.6277 NPC475458
Remote Similarity 0.6264 NPC469987
Remote Similarity 0.6263 NPC202688
Remote Similarity 0.6263 NPC60018
Remote Similarity 0.6263 NPC268040
Remote Similarity 0.6263 NPC470611
Remote Similarity 0.6263 NPC121121
Remote Similarity 0.6263 NPC154043
Remote Similarity 0.6263 NPC475388
Remote Similarity 0.6263 NPC296734
Remote Similarity 0.625 NPC317913
Remote Similarity 0.625 NPC207010
Remote Similarity 0.6237 NPC126642
Remote Similarity 0.6237 NPC156277
Remote Similarity 0.6237 NPC320549
Remote Similarity 0.6237 NPC151018
Remote Similarity 0.6237 NPC58057
Remote Similarity 0.6237 NPC111234
Remote Similarity 0.6224 NPC16449
Remote Similarity 0.6224 NPC475679
Remote Similarity 0.6224 NPC470609
Remote Similarity 0.6211 NPC478105
Remote Similarity 0.6211 NPC97534
Remote Similarity 0.6211 NPC212733
Remote Similarity 0.6211 NPC174964
Remote Similarity 0.6211 NPC230704
Remote Similarity 0.6211 NPC3403
Remote Similarity 0.6211 NPC240235
Remote Similarity 0.6211 NPC231256
Remote Similarity 0.6211 NPC70982
Remote Similarity 0.6211 NPC195155
Remote Similarity 0.6211 NPC212879
Remote Similarity 0.6211 NPC104387
Remote Similarity 0.6211 NPC178383
Remote Similarity 0.6211 NPC159789
Remote Similarity 0.6211 NPC185536
Remote Similarity 0.6211 NPC273366
Remote Similarity 0.62 NPC85095
Remote Similarity 0.62 NPC111582
Remote Similarity 0.62 NPC110778
Remote Similarity 0.62 NPC477285
Remote Similarity 0.62 NPC470070
Remote Similarity 0.62 NPC211135
Remote Similarity 0.62 NPC232023

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  595.21
ALogP  -1.5313
MLogP  3.22
XLogP  2.767
HDA  8
HBD  5
Rotatable Bonds  16
TPSA  156.03
RO5 Violation  0