Drug Information

Drug ID:  NPD8171
Drug Name:  tiqueside
Molecular Formula:  C39H64O13
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:  InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1
Standard InCHIKey:  GUSVHVVOABZHAH-OPZWKQDFSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8171

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 1.0 NPC249204
High Similarity 1.0 NPC477451
High Similarity 1.0 NPC477547
High Similarity 1.0 NPC234352
High Similarity 1.0 NPC250393
High Similarity 1.0 NPC297348
High Similarity 1.0 NPC177834
High Similarity 1.0 NPC48339
High Similarity 1.0 NPC141769
High Similarity 1.0 NPC325828
High Similarity 0.9885 NPC291203
High Similarity 0.9885 NPC131693
High Similarity 0.9885 NPC294686
High Similarity 0.9885 NPC174024
High Similarity 0.9885 NPC291547
High Similarity 0.9885 NPC471464
High Similarity 0.9885 NPC264101
High Similarity 0.9885 NPC473851
High Similarity 0.9885 NPC475436
High Similarity 0.9885 NPC217205
High Similarity 0.9885 NPC222731
High Similarity 0.9885 NPC179859
High Similarity 0.9885 NPC312678
High Similarity 0.9885 NPC253268
High Similarity 0.9773 NPC211354
High Similarity 0.9773 NPC473727
High Similarity 0.9773 NPC473610
High Similarity 0.9773 NPC6295
High Similarity 0.9773 NPC107962
High Similarity 0.9773 NPC107188
High Similarity 0.9773 NPC475351
High Similarity 0.9773 NPC19400
High Similarity 0.9773 NPC206003
High Similarity 0.9773 NPC474399
High Similarity 0.977 NPC149400
High Similarity 0.977 NPC88962
High Similarity 0.977 NPC144790
High Similarity 0.9663 NPC139271
High Similarity 0.9663 NPC128572
High Similarity 0.9663 NPC232037
High Similarity 0.9663 NPC84111
High Similarity 0.9663 NPC470864
High Similarity 0.9663 NPC160426
High Similarity 0.9663 NPC284104
High Similarity 0.9663 NPC98018
High Similarity 0.9663 NPC184617
High Similarity 0.9663 NPC304011
High Similarity 0.9663 NPC103616
High Similarity 0.9663 NPC475625
High Similarity 0.9663 NPC97700
High Similarity 0.9663 NPC470865
High Similarity 0.9663 NPC473601
High Similarity 0.9663 NPC195297
High Similarity 0.9663 NPC116756
High Similarity 0.9663 NPC470866
High Similarity 0.9663 NPC121453
High Similarity 0.9663 NPC475643
High Similarity 0.9663 NPC30856
High Similarity 0.9663 NPC132080
High Similarity 0.9663 NPC470863
High Similarity 0.9663 NPC287483
High Similarity 0.9659 NPC24960
High Similarity 0.9659 NPC45959
High Similarity 0.9659 NPC473774
High Similarity 0.9659 NPC252253
High Similarity 0.9556 NPC274200
High Similarity 0.9556 NPC232611
High Similarity 0.9556 NPC303069
High Similarity 0.9556 NPC115165
High Similarity 0.9556 NPC83137
High Similarity 0.9556 NPC476112
High Similarity 0.9556 NPC470861
High Similarity 0.9556 NPC307534
High Similarity 0.9556 NPC51520
High Similarity 0.9556 NPC470862
High Similarity 0.9545 NPC137004
High Similarity 0.9545 NPC172838
High Similarity 0.954 NPC473542
High Similarity 0.954 NPC65550
High Similarity 0.9451 NPC291548
High Similarity 0.9451 NPC473518
High Similarity 0.9444 NPC142264
High Similarity 0.9444 NPC476510
High Similarity 0.9438 NPC305418
High Similarity 0.9432 NPC149966
High Similarity 0.9432 NPC5632
High Similarity 0.9432 NPC210759
High Similarity 0.9432 NPC204881
High Similarity 0.9432 NPC307167
High Similarity 0.9432 NPC473830
High Similarity 0.9432 NPC229801
High Similarity 0.9341 NPC233649
High Similarity 0.9341 NPC475207
High Similarity 0.9341 NPC477222
High Similarity 0.9341 NPC477223
High Similarity 0.9341 NPC470028
High Similarity 0.9326 NPC473726
High Similarity 0.9326 NPC311246
High Similarity 0.9326 NPC167644
High Similarity 0.931 NPC281004
High Similarity 0.9239 NPC473616
High Similarity 0.9222 NPC3538
High Similarity 0.9222 NPC113500
High Similarity 0.9222 NPC309866
High Similarity 0.9222 NPC175
High Similarity 0.9222 NPC477224
High Similarity 0.9205 NPC473472
High Similarity 0.9205 NPC131466
High Similarity 0.9205 NPC102725
High Similarity 0.9205 NPC20822
High Similarity 0.9205 NPC82955
High Similarity 0.913 NPC470591
High Similarity 0.913 NPC210157
High Similarity 0.9121 NPC473065
High Similarity 0.9121 NPC92196
High Similarity 0.9121 NPC473067
High Similarity 0.9121 NPC473064
High Similarity 0.9101 NPC223143
High Similarity 0.9101 NPC279329
High Similarity 0.9043 NPC475574
High Similarity 0.9043 NPC476512
High Similarity 0.9043 NPC108227
High Similarity 0.9043 NPC472081
High Similarity 0.9022 NPC237071
High Similarity 0.9022 NPC203434
High Similarity 0.9022 NPC296936
High Similarity 0.9022 NPC238796
High Similarity 0.9 NPC476668
High Similarity 0.9 NPC473637
High Similarity 0.9 NPC36372
High Similarity 0.9 NPC293609
High Similarity 0.8977 NPC43912
High Similarity 0.8977 NPC140446
High Similarity 0.8947 NPC470029
High Similarity 0.8947 NPC114700
High Similarity 0.8947 NPC134967
High Similarity 0.8947 NPC310138
High Similarity 0.8913 NPC477494
High Similarity 0.8901 NPC476669
High Similarity 0.8901 NPC277774
High Similarity 0.8866 NPC215408
High Similarity 0.8854 NPC139181
High Similarity 0.8854 NPC97260
High Similarity 0.8854 NPC476837
High Similarity 0.8851 NPC227260
High Similarity 0.8842 NPC476839
High Similarity 0.8842 NPC476838
High Similarity 0.883 NPC473638
High Similarity 0.8804 NPC473503
High Similarity 0.8804 NPC30687
High Similarity 0.8804 NPC475325
High Similarity 0.8791 NPC59006
High Similarity 0.8776 NPC54619
High Similarity 0.875 NPC232044
High Similarity 0.875 NPC290612
High Similarity 0.875 NPC310031
High Similarity 0.875 NPC80191
High Similarity 0.875 NPC273290
High Similarity 0.8737 NPC20028
High Similarity 0.871 NPC469710
High Similarity 0.871 NPC94582
High Similarity 0.871 NPC57964
High Similarity 0.8696 NPC171741
High Similarity 0.8696 NPC224003
High Similarity 0.8696 NPC470623
High Similarity 0.8696 NPC18724
High Similarity 0.8696 NPC323231
High Similarity 0.8687 NPC475319
High Similarity 0.8687 NPC92890
High Similarity 0.8687 NPC202898
High Similarity 0.8687 NPC49032
High Similarity 0.8687 NPC125324
High Similarity 0.8687 NPC51172
High Similarity 0.8646 NPC477225
High Similarity 0.8621 NPC296734
High Similarity 0.8621 NPC470611
High Similarity 0.8617 NPC473287
High Similarity 0.8605 NPC257296
High Similarity 0.8605 NPC248944
High Similarity 0.8605 NPC7479
High Similarity 0.8602 NPC267238
High Similarity 0.8602 NPC253611
High Similarity 0.8602 NPC77717
High Similarity 0.8602 NPC148593
High Similarity 0.8602 NPC471373
High Similarity 0.86 NPC94086
High Similarity 0.86 NPC151134
High Similarity 0.86 NPC220836
High Similarity 0.86 NPC92297
High Similarity 0.86 NPC233433
High Similarity 0.86 NPC473817
High Similarity 0.86 NPC273002
High Similarity 0.8571 NPC228059
High Similarity 0.8556 NPC472396
High Similarity 0.8556 NPC210658
High Similarity 0.8556 NPC161928
High Similarity 0.8542 NPC470030
High Similarity 0.8515 NPC470867
High Similarity 0.8511 NPC471425
High Similarity 0.8511 NPC471424

Drug Structure

External Identifiers

TTD   DIB006563
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  740.43
ALogP  -3.153
MLogP  4.32
XLogP  4.232
HDA  13
HBD  7
Rotatable Bonds  17
TPSA  196.99
RO5 Violation  2