Drug Information

Drug ID:  NPD8491
Drug Name:  
Molecular Formula:  C47H64N4O12
Canonical SMILES:  CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)/C(=C/NN4CCN(CC4)C4CCCC4)/C(=C(c2c(c3C)O)O)N=C(/C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)O
Standard InCHI:  InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
Standard InCHIKey:  RISDZDVHYCURHD-QLWTZYDESA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8491

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
Intermediate Similarity 0.8479 NPC314987
Intermediate Similarity 0.8077 NPC313453
Intermediate Similarity 0.783 NPC317567
Intermediate Similarity 0.7456 NPC252156
Intermediate Similarity 0.7313 NPC316368
Intermediate Similarity 0.7313 NPC284236
Intermediate Similarity 0.7269 NPC478047
Intermediate Similarity 0.7269 NPC478046
Intermediate Similarity 0.7269 NPC328856
Intermediate Similarity 0.7269 NPC314914
Intermediate Similarity 0.7269 NPC321226
Intermediate Similarity 0.7269 NPC180210
Intermediate Similarity 0.7265 NPC227033
Intermediate Similarity 0.7249 NPC170101
Intermediate Similarity 0.724 NPC314941
Intermediate Similarity 0.7238 NPC162248
Intermediate Similarity 0.7233 NPC314653
Intermediate Similarity 0.7233 NPC316262
Intermediate Similarity 0.7225 NPC478048
Intermediate Similarity 0.7217 NPC473607
Intermediate Similarity 0.7212 NPC315253
Intermediate Similarity 0.7207 NPC314946
Intermediate Similarity 0.7207 NPC80472
Intermediate Similarity 0.719 NPC476311
Intermediate Similarity 0.719 NPC309692
Intermediate Similarity 0.7177 NPC477572
Intermediate Similarity 0.7177 NPC477571
Intermediate Similarity 0.7177 NPC315306
Intermediate Similarity 0.7177 NPC221792
Intermediate Similarity 0.7177 NPC477573
Intermediate Similarity 0.7177 NPC313717
Intermediate Similarity 0.717 NPC233978
Intermediate Similarity 0.717 NPC476199
Intermediate Similarity 0.717 NPC476210
Intermediate Similarity 0.7163 NPC472894
Intermediate Similarity 0.715 NPC163924
Intermediate Similarity 0.715 NPC54661
Intermediate Similarity 0.715 NPC475148
Intermediate Similarity 0.715 NPC475656
Intermediate Similarity 0.7143 NPC315889
Intermediate Similarity 0.7136 NPC109403
Intermediate Similarity 0.7136 NPC314738
Intermediate Similarity 0.7136 NPC473729
Intermediate Similarity 0.7136 NPC261012
Intermediate Similarity 0.7129 NPC292213
Intermediate Similarity 0.7129 NPC117713
Intermediate Similarity 0.7123 NPC314020
Intermediate Similarity 0.7123 NPC83019
Intermediate Similarity 0.7122 NPC470358
Intermediate Similarity 0.7122 NPC313368
Intermediate Similarity 0.7109 NPC476152
Intermediate Similarity 0.7109 NPC476229
Intermediate Similarity 0.7104 NPC316164
Intermediate Similarity 0.7103 NPC477860
Intermediate Similarity 0.7103 NPC475161
Intermediate Similarity 0.7091 NPC42286
Intermediate Similarity 0.7081 NPC129578
Intermediate Similarity 0.7078 NPC204580
Intermediate Similarity 0.7075 NPC68381
Intermediate Similarity 0.7067 NPC189689
Intermediate Similarity 0.7067 NPC473908
Intermediate Similarity 0.7064 NPC314672
Intermediate Similarity 0.7062 NPC476159
Intermediate Similarity 0.7059 NPC185031
Intermediate Similarity 0.7059 NPC477674
Intermediate Similarity 0.7051 NPC174486
Intermediate Similarity 0.7048 NPC55422
Intermediate Similarity 0.7048 NPC476146
Intermediate Similarity 0.7048 NPC40089
Intermediate Similarity 0.7048 NPC75141
Intermediate Similarity 0.7048 NPC47634
Intermediate Similarity 0.7048 NPC158329
Intermediate Similarity 0.7048 NPC102810
Intermediate Similarity 0.7046 NPC211215
Intermediate Similarity 0.7045 NPC315351
Intermediate Similarity 0.7045 NPC316412
Intermediate Similarity 0.7042 NPC227275
Intermediate Similarity 0.7042 NPC475233
Intermediate Similarity 0.7042 NPC98943
Intermediate Similarity 0.7042 NPC312630
Intermediate Similarity 0.7042 NPC324220
Intermediate Similarity 0.7037 NPC469437
Intermediate Similarity 0.7032 NPC48474
Intermediate Similarity 0.7028 NPC98776
Intermediate Similarity 0.7028 NPC476139
Intermediate Similarity 0.7023 NPC208069
Intermediate Similarity 0.7023 NPC18306
Intermediate Similarity 0.7014 NPC193698
Intermediate Similarity 0.7014 NPC476196
Intermediate Similarity 0.7013 NPC313582
Intermediate Similarity 0.701 NPC477671
Intermediate Similarity 0.701 NPC477687
Intermediate Similarity 0.7009 NPC5671
Intermediate Similarity 0.7 NPC137296
Intermediate Similarity 0.7 NPC223413
Intermediate Similarity 0.7 NPC8817
Remote Similarity 0.6982 NPC108487
Remote Similarity 0.6982 NPC313274
Remote Similarity 0.6981 NPC169018
Remote Similarity 0.6981 NPC5029
Remote Similarity 0.6981 NPC30432
Remote Similarity 0.6981 NPC271385
Remote Similarity 0.6981 NPC111536
Remote Similarity 0.6981 NPC76128
Remote Similarity 0.6976 NPC164244
Remote Similarity 0.6971 NPC475106
Remote Similarity 0.6971 NPC314693
Remote Similarity 0.6967 NPC41598
Remote Similarity 0.6967 NPC476216
Remote Similarity 0.6967 NPC191653
Remote Similarity 0.6963 NPC475246
Remote Similarity 0.6963 NPC46958
Remote Similarity 0.6963 NPC477816
Remote Similarity 0.6961 NPC472799
Remote Similarity 0.6961 NPC477669
Remote Similarity 0.6959 NPC106700
Remote Similarity 0.6951 NPC476662
Remote Similarity 0.695 NPC470357
Remote Similarity 0.6947 NPC314596
Remote Similarity 0.6937 NPC470196
Remote Similarity 0.6937 NPC470198
Remote Similarity 0.6937 NPC282474
Remote Similarity 0.6937 NPC470195
Remote Similarity 0.6937 NPC470193
Remote Similarity 0.6937 NPC470200
Remote Similarity 0.6937 NPC470197
Remote Similarity 0.6937 NPC470194
Remote Similarity 0.6937 NPC316274
Remote Similarity 0.6934 NPC298778
Remote Similarity 0.6934 NPC477670
Remote Similarity 0.693 NPC477683
Remote Similarity 0.693 NPC477682
Remote Similarity 0.693 NPC478000
Remote Similarity 0.6927 NPC87583
Remote Similarity 0.6927 NPC197972
Remote Similarity 0.6923 NPC101207
Remote Similarity 0.6923 NPC117985
Remote Similarity 0.692 NPC5674
Remote Similarity 0.6916 NPC474345
Remote Similarity 0.6916 NPC3718
Remote Similarity 0.6916 NPC294149
Remote Similarity 0.6912 NPC473717
Remote Similarity 0.6912 NPC471349
Remote Similarity 0.6912 NPC470332
Remote Similarity 0.6912 NPC471347
Remote Similarity 0.6912 NPC475662
Remote Similarity 0.6912 NPC473631
Remote Similarity 0.6912 NPC329790
Remote Similarity 0.6912 NPC293227
Remote Similarity 0.6909 NPC289223
Remote Similarity 0.6906 NPC476661
Remote Similarity 0.6906 NPC133775
Remote Similarity 0.6903 NPC246303
Remote Similarity 0.69 NPC75694
Remote Similarity 0.6898 NPC114257
Remote Similarity 0.6898 NPC277710
Remote Similarity 0.6898 NPC299149
Remote Similarity 0.6898 NPC244903
Remote Similarity 0.6898 NPC153578
Remote Similarity 0.6895 NPC105591
Remote Similarity 0.6895 NPC282636
Remote Similarity 0.6895 NPC475360
Remote Similarity 0.6895 NPC294863
Remote Similarity 0.6893 NPC477675
Remote Similarity 0.6891 NPC470847
Remote Similarity 0.6887 NPC54903
Remote Similarity 0.6887 NPC222455
Remote Similarity 0.6887 NPC286074
Remote Similarity 0.6887 NPC473095
Remote Similarity 0.6887 NPC473096
Remote Similarity 0.6887 NPC473202
Remote Similarity 0.6887 NPC315406
Remote Similarity 0.6886 NPC46990
Remote Similarity 0.6884 NPC101991
Remote Similarity 0.6884 NPC472661
Remote Similarity 0.6884 NPC469345
Remote Similarity 0.6878 NPC471695
Remote Similarity 0.6878 NPC478034
Remote Similarity 0.6875 NPC286422
Remote Similarity 0.6875 NPC306978
Remote Similarity 0.6872 NPC85047
Remote Similarity 0.6872 NPC120857
Remote Similarity 0.6872 NPC476255
Remote Similarity 0.6872 NPC125465
Remote Similarity 0.6872 NPC17274
Remote Similarity 0.6872 NPC178851
Remote Similarity 0.6869 NPC470942
Remote Similarity 0.6869 NPC229051
Remote Similarity 0.6869 NPC475080
Remote Similarity 0.6869 NPC472054
Remote Similarity 0.6869 NPC131862
Remote Similarity 0.6869 NPC154986
Remote Similarity 0.6866 NPC170203
Remote Similarity 0.6863 NPC175617
Remote Similarity 0.6863 NPC477672
Remote Similarity 0.6863 NPC477673
Remote Similarity 0.6862 NPC316461
Remote Similarity 0.6861 NPC314687
Remote Similarity 0.6857 NPC100849
Remote Similarity 0.6857 NPC131578

Drug Structure

External Identifiers

TTD   DAP000426
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6323497
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  876.45
ALogP  -2.3981
MLogP  4.87
XLogP  3.023
HDA  14
HBD  6
Rotatable Bonds  20
TPSA  220.15
RO5 Violation  2