Drug Information

Drug ID:  NPD8294
Drug Name:  Digitoxin
Molecular Formula:  C41H64O13
Canonical SMILES:  O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
Standard InCHI:  InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Standard InCHIKey:  WDJUZGPOPHTGOT-XUDUSOBPSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD8294

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 NPC72260
High Similarity 0.991 NPC475590
High Similarity 0.991 NPC475419
High Similarity 0.991 NPC314535
High Similarity 0.991 NPC474908
High Similarity 0.991 NPC173555
High Similarity 0.991 NPC120390
High Similarity 0.9909 NPC32177
High Similarity 0.9909 NPC470897
High Similarity 0.9909 NPC236973
High Similarity 0.9909 NPC292467
High Similarity 0.9909 NPC55532
High Similarity 0.9909 NPC469756
High Similarity 0.9909 NPC30483
High Similarity 0.9821 NPC193893
High Similarity 0.9821 NPC474423
High Similarity 0.9821 NPC74259
High Similarity 0.982 NPC475629
High Similarity 0.982 NPC475556
High Similarity 0.9735 NPC208193
High Similarity 0.9735 NPC308262
High Similarity 0.9735 NPC117445
High Similarity 0.9732 NPC231518
High Similarity 0.9732 NPC40749
High Similarity 0.9732 NPC475219
High Similarity 0.973 NPC329905
High Similarity 0.9727 NPC93883
High Similarity 0.9646 NPC264336
High Similarity 0.9643 NPC474466
High Similarity 0.9643 NPC475136
High Similarity 0.9636 NPC5311
High Similarity 0.9636 NPC193382
High Similarity 0.9636 NPC99620
High Similarity 0.9636 NPC199428
High Similarity 0.9636 NPC310341
High Similarity 0.9554 NPC304260
High Similarity 0.9554 NPC44899
High Similarity 0.9554 NPC29639
High Similarity 0.9554 NPC5883
High Similarity 0.955 NPC142066
High Similarity 0.955 NPC244402
High Similarity 0.955 NPC473852
High Similarity 0.955 NPC27507
High Similarity 0.955 NPC474418
High Similarity 0.955 NPC84987
High Similarity 0.955 NPC243196
High Similarity 0.955 NPC471353
High Similarity 0.955 NPC34390
High Similarity 0.955 NPC87250
High Similarity 0.955 NPC152615
High Similarity 0.955 NPC158344
High Similarity 0.955 NPC196429
High Similarity 0.955 NPC309034
High Similarity 0.955 NPC157376
High Similarity 0.955 NPC471355
High Similarity 0.955 NPC471354
High Similarity 0.955 NPC50305
High Similarity 0.955 NPC471351
High Similarity 0.955 NPC99728
High Similarity 0.955 NPC77319
High Similarity 0.9545 NPC31354
High Similarity 0.9545 NPC471633
High Similarity 0.9545 NPC69576
High Similarity 0.9545 NPC84949
High Similarity 0.9469 NPC107607
High Similarity 0.9464 NPC218093
High Similarity 0.9464 NPC83287
High Similarity 0.9381 NPC291820
High Similarity 0.9381 NPC81222
High Similarity 0.9375 NPC290693
High Similarity 0.9375 NPC203862
High Similarity 0.9316 NPC329784
High Similarity 0.9316 NPC240070
High Similarity 0.9298 NPC135369
High Similarity 0.916 NPC140092
High Similarity 0.916 NPC232785
High Similarity 0.916 NPC329986
High Similarity 0.916 NPC125077
High Similarity 0.916 NPC276838
High Similarity 0.916 NPC188234
High Similarity 0.9138 NPC115349
High Similarity 0.9091 NPC477709
High Similarity 0.9091 NPC476221
High Similarity 0.906 NPC27363
High Similarity 0.9035 NPC476690
High Similarity 0.9035 NPC100048
High Similarity 0.9035 NPC20979
High Similarity 0.9016 NPC329636
High Similarity 0.9 NPC38217
High Similarity 0.9 NPC472988
High Similarity 0.8966 NPC470312
High Similarity 0.8957 NPC475403
High Similarity 0.8957 NPC160888
High Similarity 0.8957 NPC10366
High Similarity 0.8943 NPC194716
High Similarity 0.8934 NPC247190
High Similarity 0.8934 NPC116075
High Similarity 0.8934 NPC469749
High Similarity 0.8934 NPC32793
High Similarity 0.8934 NPC146857
High Similarity 0.8929 NPC114188
High Similarity 0.8929 NPC65167
High Similarity 0.8926 NPC253456
High Similarity 0.8926 NPC16569
High Similarity 0.8926 NPC159338
High Similarity 0.8919 NPC125361
High Similarity 0.8919 NPC51925
High Similarity 0.8919 NPC43976
High Similarity 0.8919 NPC296761
High Similarity 0.8919 NPC154085
High Similarity 0.8919 NPC475030
High Similarity 0.8909 NPC234160
High Similarity 0.8908 NPC469750
High Similarity 0.8908 NPC179261
High Similarity 0.8908 NPC250556
High Similarity 0.8879 NPC229962
High Similarity 0.8879 NPC195560
High Similarity 0.8879 NPC268326
High Similarity 0.8879 NPC473633
High Similarity 0.8879 NPC153085
High Similarity 0.8879 NPC476085
High Similarity 0.8871 NPC329675
High Similarity 0.8852 NPC93416
High Similarity 0.8852 NPC42670
High Similarity 0.8852 NPC19124
High Similarity 0.8843 NPC91
High Similarity 0.8833 NPC146456
High Similarity 0.8833 NPC469757
High Similarity 0.8833 NPC179412
High Similarity 0.8833 NPC471356
High Similarity 0.8833 NPC117702
High Similarity 0.8833 NPC471357
High Similarity 0.8818 NPC473199
High Similarity 0.8814 NPC43842
High Similarity 0.8803 NPC50689
High Similarity 0.8803 NPC198325
High Similarity 0.8803 NPC233391
High Similarity 0.8803 NPC207243
High Similarity 0.8783 NPC146652
High Similarity 0.8783 NPC207637
High Similarity 0.878 NPC225385
High Similarity 0.878 NPC298783
High Similarity 0.878 NPC157817
High Similarity 0.878 NPC104585
High Similarity 0.878 NPC142756
High Similarity 0.8772 NPC144068
High Similarity 0.8761 NPC472987
High Similarity 0.8761 NPC473021
High Similarity 0.875 NPC250089
High Similarity 0.875 NPC14630
High Similarity 0.875 NPC157530
High Similarity 0.8739 NPC231340
High Similarity 0.8739 NPC106589
High Similarity 0.8739 NPC295133
High Similarity 0.8739 NPC257207
High Similarity 0.8739 NPC202261
High Similarity 0.872 NPC59288
High Similarity 0.8689 NPC471361
High Similarity 0.8689 NPC471352
High Similarity 0.8689 NPC469752
High Similarity 0.8689 NPC70542
High Similarity 0.8689 NPC89514
High Similarity 0.8689 NPC6108
High Similarity 0.8689 NPC471360
High Similarity 0.8689 NPC86159
High Similarity 0.8689 NPC284406
High Similarity 0.8689 NPC10823
High Similarity 0.8689 NPC471358
High Similarity 0.8689 NPC251866
High Similarity 0.8689 NPC469751
High Similarity 0.8689 NPC469755
High Similarity 0.8689 NPC197707
High Similarity 0.8689 NPC471359
High Similarity 0.8689 NPC469753
High Similarity 0.8689 NPC469754
High Similarity 0.8689 NPC9499
High Similarity 0.8689 NPC180079
High Similarity 0.8689 NPC219085
High Similarity 0.8689 NPC17896
High Similarity 0.8684 NPC112274
High Similarity 0.8661 NPC220427
High Similarity 0.8661 NPC295980
High Similarity 0.8649 NPC160816
High Similarity 0.8649 NPC127801
High Similarity 0.8649 NPC208477
High Similarity 0.8649 NPC208594
High Similarity 0.8649 NPC194842
High Similarity 0.8649 NPC152584
High Similarity 0.8649 NPC69737
High Similarity 0.8649 NPC269627
High Similarity 0.8644 NPC476150
High Similarity 0.8644 NPC476127
High Similarity 0.8636 NPC120123
High Similarity 0.8636 NPC131479
High Similarity 0.8636 NPC155010
High Similarity 0.8636 NPC31907
High Similarity 0.8636 NPC472252
High Similarity 0.8636 NPC157659
High Similarity 0.8636 NPC8039
High Similarity 0.8636 NPC211879

Drug Structure

External Identifiers

TTD   DAP000120
DrugBank   DB01396
ChEMBL   CHEMBL254219
IUPHAR/BPS   6782
PharmaGKB   PA449316
KEGG Drug   D00297
PubChem CID   441207
ChEBI   28544
CAS Number  71-63-6

Drug Properties

Molecular Weight  764.43
ALogP  -3.1051
MLogP  4.54
XLogP  3.415
HDA  13
HBD  5
Rotatable Bonds  17
TPSA  182.83
RO5 Violation  1