Drug Information

Drug ID:  NPD7327
Drug Name:  Ouabain Hydrate
Molecular Formula:  C29H44O12.8H2O
Canonical SMILES:  OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O.O.O.O.O.O.O.O.O
Standard InCHI:  InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1
Standard InCHIKey:  TYBARJRCFHUHSN-DMJRSANLSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7327

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 NPC83287
High Similarity 0.9907 NPC196429
High Similarity 0.9907 NPC158344
High Similarity 0.9907 NPC474418
High Similarity 0.9907 NPC471355
High Similarity 0.9907 NPC99728
High Similarity 0.9907 NPC471353
High Similarity 0.9907 NPC50305
High Similarity 0.9907 NPC87250
High Similarity 0.9907 NPC142066
High Similarity 0.9907 NPC27507
High Similarity 0.9907 NPC34390
High Similarity 0.9907 NPC84987
High Similarity 0.9907 NPC309034
High Similarity 0.9907 NPC471354
High Similarity 0.9907 NPC244402
High Similarity 0.9907 NPC77319
High Similarity 0.9907 NPC157376
High Similarity 0.9907 NPC243196
High Similarity 0.9907 NPC473852
High Similarity 0.9907 NPC471351
High Similarity 0.9815 NPC5311
High Similarity 0.9815 NPC310341
High Similarity 0.9815 NPC199428
High Similarity 0.9815 NPC99620
High Similarity 0.9815 NPC193382
High Similarity 0.9725 NPC152615
High Similarity 0.9725 NPC93883
High Similarity 0.9722 NPC31354
High Similarity 0.9722 NPC69576
High Similarity 0.9722 NPC471633
High Similarity 0.9722 NPC84949
High Similarity 0.9643 NPC264336
High Similarity 0.964 NPC475629
High Similarity 0.964 NPC475556
High Similarity 0.964 NPC474466
High Similarity 0.964 NPC475136
High Similarity 0.9554 NPC173555
High Similarity 0.9554 NPC314535
High Similarity 0.955 NPC30483
High Similarity 0.955 NPC470897
High Similarity 0.955 NPC44899
High Similarity 0.955 NPC292467
High Similarity 0.955 NPC29639
High Similarity 0.955 NPC329905
High Similarity 0.955 NPC469756
High Similarity 0.955 NPC304260
High Similarity 0.955 NPC5883
High Similarity 0.955 NPC236973
High Similarity 0.955 NPC32177
High Similarity 0.955 NPC55532
High Similarity 0.9545 NPC290693
High Similarity 0.9545 NPC203862
High Similarity 0.9464 NPC72260
High Similarity 0.9386 NPC117445
High Similarity 0.9386 NPC208193
High Similarity 0.9386 NPC308262
High Similarity 0.9381 NPC475419
High Similarity 0.9381 NPC231518
High Similarity 0.9381 NPC474908
High Similarity 0.9381 NPC40749
High Similarity 0.9381 NPC475219
High Similarity 0.9381 NPC120390
High Similarity 0.9381 NPC475590
High Similarity 0.9298 NPC115349
High Similarity 0.9298 NPC474423
High Similarity 0.9298 NPC193893
High Similarity 0.9298 NPC74259
High Similarity 0.9286 NPC218093
High Similarity 0.9259 NPC475030
High Similarity 0.9217 NPC27363
High Similarity 0.9204 NPC81222
High Similarity 0.9204 NPC291820
High Similarity 0.9145 NPC469757
High Similarity 0.9145 NPC471356
High Similarity 0.9145 NPC179412
High Similarity 0.9145 NPC117702
High Similarity 0.9145 NPC471357
High Similarity 0.9145 NPC146456
High Similarity 0.9123 NPC107607
High Similarity 0.906 NPC250556
High Similarity 0.906 NPC469750
High Similarity 0.9035 NPC268326
High Similarity 0.9035 NPC153085
High Similarity 0.8992 NPC9499
High Similarity 0.8992 NPC251866
High Similarity 0.8992 NPC471352
High Similarity 0.8992 NPC6108
High Similarity 0.8992 NPC469755
High Similarity 0.8992 NPC469754
High Similarity 0.8992 NPC471359
High Similarity 0.8992 NPC469751
High Similarity 0.8992 NPC197707
High Similarity 0.8992 NPC471358
High Similarity 0.8992 NPC17896
High Similarity 0.8992 NPC471361
High Similarity 0.8992 NPC180079
High Similarity 0.8992 NPC89514
High Similarity 0.8992 NPC469752
High Similarity 0.8992 NPC284406
High Similarity 0.8992 NPC471360
High Similarity 0.8992 NPC10823
High Similarity 0.8992 NPC219085
High Similarity 0.8992 NPC86159
High Similarity 0.8992 NPC70542
High Similarity 0.8992 NPC469753
High Similarity 0.8983 NPC329784
High Similarity 0.8983 NPC240070
High Similarity 0.8957 NPC470312
High Similarity 0.8909 NPC473570
High Similarity 0.8843 NPC93416
High Similarity 0.8833 NPC125077
High Similarity 0.8833 NPC140092
High Similarity 0.8833 NPC276838
High Similarity 0.8833 NPC188234
High Similarity 0.8833 NPC329986
High Similarity 0.8833 NPC232785
High Similarity 0.8807 NPC473199
High Similarity 0.8807 NPC51719
High Similarity 0.8803 NPC471082
High Similarity 0.8796 NPC160583
High Similarity 0.8796 NPC97487
High Similarity 0.8796 NPC196471
High Similarity 0.8796 NPC472821
High Similarity 0.8796 NPC10232
High Similarity 0.8796 NPC189588
High Similarity 0.8796 NPC187302
High Similarity 0.8793 NPC135369
High Similarity 0.8793 NPC257610
High Similarity 0.8772 NPC207637
High Similarity 0.877 NPC116075
High Similarity 0.877 NPC247190
High Similarity 0.877 NPC146857
High Similarity 0.877 NPC469749
High Similarity 0.877 NPC32793
High Similarity 0.876 NPC16569
High Similarity 0.876 NPC253456
High Similarity 0.876 NPC159338
High Similarity 0.875 NPC311534
High Similarity 0.8739 NPC206618
High Similarity 0.8727 NPC472820
High Similarity 0.8727 NPC471205
High Similarity 0.8727 NPC122816
High Similarity 0.871 NPC59288
High Similarity 0.8699 NPC329636
High Similarity 0.8689 NPC42670
High Similarity 0.8689 NPC19124
High Similarity 0.8678 NPC91
High Similarity 0.8673 NPC475354
High Similarity 0.8673 NPC473567
High Similarity 0.8673 NPC216595
High Similarity 0.8661 NPC191439
High Similarity 0.8661 NPC170974
High Similarity 0.8661 NPC103627
High Similarity 0.8661 NPC177047
High Similarity 0.8649 NPC473517
High Similarity 0.8649 NPC38217
High Similarity 0.8649 NPC472988
High Similarity 0.8649 NPC38948
High Similarity 0.8644 NPC196130
High Similarity 0.8636 NPC220217
High Similarity 0.8636 NPC186668
High Similarity 0.8636 NPC472818
High Similarity 0.8636 NPC119855
High Similarity 0.8629 NPC194716
High Similarity 0.8624 NPC281378
High Similarity 0.8621 NPC475403
High Similarity 0.8621 NPC160888
High Similarity 0.8618 NPC476221
High Similarity 0.8618 NPC225385
High Similarity 0.8618 NPC298783
High Similarity 0.8618 NPC104585
High Similarity 0.8618 NPC477709
High Similarity 0.8618 NPC157817
High Similarity 0.8611 NPC25177
High Similarity 0.8611 NPC11974
High Similarity 0.8611 NPC247701
High Similarity 0.8611 NPC222875
High Similarity 0.8611 NPC295110
High Similarity 0.8611 NPC268829
High Similarity 0.8596 NPC144068
High Similarity 0.8584 NPC114188
High Similarity 0.8571 NPC154085
High Similarity 0.8571 NPC28844
High Similarity 0.8571 NPC125361
High Similarity 0.8571 NPC51925
High Similarity 0.8571 NPC472901
High Similarity 0.8571 NPC473328
High Similarity 0.8571 NPC473318
High Similarity 0.8571 NPC43976
High Similarity 0.8571 NPC296761
High Similarity 0.856 NPC329675
High Similarity 0.8559 NPC234160
High Similarity 0.8559 NPC233500
High Similarity 0.8547 NPC473633
High Similarity 0.8547 NPC195560
High Similarity 0.8547 NPC229962
High Similarity 0.8547 NPC476085
High Similarity 0.8545 NPC472819
High Similarity 0.8534 NPC476690

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  584.28
ALogP  -4.1486
MLogP  3.33
XLogP  -0.808
HDA  12
HBD  8
Rotatable Bonds  14
TPSA  206.6
RO5 Violation  2