Drug Information

Drug ID:  NPD8451
Drug Name:  
Molecular Formula:  C45H75NO15
Canonical SMILES:  CCCO[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H](C1OC)OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)C)OCCC)CC=O)C)OC(=O)C
Standard InCHI:  InChI=1S/C45H75NO15/c1-13-22-53-35-25-36(50)55-28(4)18-16-15-17-19-34(58-31(7)48)27(3)24-33(20-21-47)41(42(35)52-12)60-44-39(51)38(46(10)11)40(29(5)57-44)59-37-26-45(9,61-32(8)49)43(30(6)56-37)54-23-14-2/h15-17,19,21,27-30,33-35,37-44,51H,13-14,18,20,22-26H2,1-12H3/b16-15+,19-17+/t27-,28-,29?,30?,33+,34+,35-,37?,38?,39?,40?,41+,42?,43?,44?,45?/m1/s1
Standard InCHIKey:  UJQPWFDAZACASN-SLVFIFBJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8451

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 0.9914 NPC314282
High Similarity 0.9741 NPC313333
High Similarity 0.9741 NPC314512
High Similarity 0.9741 NPC313342
High Similarity 0.9741 NPC314451
High Similarity 0.9262 NPC316401
High Similarity 0.9 NPC314629
High Similarity 0.8943 NPC316205
High Similarity 0.8943 NPC315387
High Similarity 0.8843 NPC318445
High Similarity 0.8843 NPC316133
High Similarity 0.8667 NPC67917
High Similarity 0.8667 NPC314268
High Similarity 0.8667 NPC477515
High Similarity 0.8667 NPC313802
High Similarity 0.85 NPC6531
Intermediate Similarity 0.8417 NPC30196
Intermediate Similarity 0.8387 NPC315783
Intermediate Similarity 0.8319 NPC1111
Intermediate Similarity 0.8319 NPC261750
Intermediate Similarity 0.8167 NPC60432
Intermediate Similarity 0.8017 NPC227622
Intermediate Similarity 0.7761 NPC99864
Intermediate Similarity 0.7731 NPC469869
Intermediate Similarity 0.7687 NPC120420
Intermediate Similarity 0.7603 NPC137453
Intermediate Similarity 0.7519 NPC475383
Intermediate Similarity 0.7519 NPC156379
Intermediate Similarity 0.75 NPC241050
Intermediate Similarity 0.748 NPC313668
Intermediate Similarity 0.748 NPC475642
Intermediate Similarity 0.748 NPC315836
Intermediate Similarity 0.7395 NPC469870
Intermediate Similarity 0.7395 NPC469871
Intermediate Similarity 0.7385 NPC170880
Intermediate Similarity 0.7385 NPC183353
Intermediate Similarity 0.7385 NPC473228
Intermediate Similarity 0.7385 NPC469812
Intermediate Similarity 0.7385 NPC470829
Intermediate Similarity 0.7311 NPC261377
Intermediate Similarity 0.7311 NPC187761
Intermediate Similarity 0.7311 NPC308567
Intermediate Similarity 0.7311 NPC83895
Intermediate Similarity 0.7311 NPC255592
Intermediate Similarity 0.7287 NPC13710
Intermediate Similarity 0.7258 NPC193765
Intermediate Similarity 0.7258 NPC473807
Intermediate Similarity 0.7252 NPC23963
Intermediate Similarity 0.7236 NPC476738
Intermediate Similarity 0.7236 NPC476740
Intermediate Similarity 0.7227 NPC40812
Intermediate Similarity 0.7222 NPC21713
Intermediate Similarity 0.7222 NPC475608
Intermediate Similarity 0.7222 NPC29501
Intermediate Similarity 0.7213 NPC309398
Intermediate Similarity 0.7185 NPC329919
Intermediate Similarity 0.7185 NPC477793
Intermediate Similarity 0.7179 NPC320089
Intermediate Similarity 0.7119 NPC71589
Intermediate Similarity 0.7119 NPC472198
Intermediate Similarity 0.7094 NPC472199
Intermediate Similarity 0.7094 NPC472197
Intermediate Similarity 0.7073 NPC475367
Intermediate Similarity 0.7073 NPC473816
Intermediate Similarity 0.7073 NPC474581
Intermediate Similarity 0.7034 NPC478036
Intermediate Similarity 0.7034 NPC478037
Intermediate Similarity 0.7023 NPC201889
Intermediate Similarity 0.7023 NPC475309
Intermediate Similarity 0.7023 NPC106791
Intermediate Similarity 0.7009 NPC313670
Intermediate Similarity 0.7008 NPC83005
Intermediate Similarity 0.7 NPC165332
Intermediate Similarity 0.7 NPC195645
Intermediate Similarity 0.7 NPC180722
Remote Similarity 0.6992 NPC313569
Remote Similarity 0.6984 NPC475960
Remote Similarity 0.6978 NPC314361
Remote Similarity 0.6977 NPC75167
Remote Similarity 0.6977 NPC311592
Remote Similarity 0.696 NPC478038
Remote Similarity 0.6953 NPC297945
Remote Similarity 0.6953 NPC126897
Remote Similarity 0.695 NPC145899
Remote Similarity 0.6949 NPC470379
Remote Similarity 0.6949 NPC470373
Remote Similarity 0.6942 NPC472290
Remote Similarity 0.6933 NPC265699
Remote Similarity 0.6929 NPC133625
Remote Similarity 0.6929 NPC78189
Remote Similarity 0.6923 NPC181145
Remote Similarity 0.6917 NPC314482
Remote Similarity 0.6917 NPC48692
Remote Similarity 0.6911 NPC57586
Remote Similarity 0.6911 NPC471637
Remote Similarity 0.6911 NPC475157
Remote Similarity 0.6911 NPC2313
Remote Similarity 0.6911 NPC154132
Remote Similarity 0.6911 NPC475655
Remote Similarity 0.6901 NPC230889
Remote Similarity 0.6887 NPC113620
Remote Similarity 0.6887 NPC475599
Remote Similarity 0.6887 NPC187497
Remote Similarity 0.6887 NPC100612
Remote Similarity 0.6887 NPC174336
Remote Similarity 0.6879 NPC75318
Remote Similarity 0.6875 NPC46407
Remote Similarity 0.6871 NPC316249
Remote Similarity 0.686 NPC54731
Remote Similarity 0.6855 NPC473596
Remote Similarity 0.6855 NPC477198
Remote Similarity 0.6853 NPC243680
Remote Similarity 0.6853 NPC200788
Remote Similarity 0.6838 NPC469494
Remote Similarity 0.6833 NPC5418
Remote Similarity 0.6831 NPC472430
Remote Similarity 0.6825 NPC315070
Remote Similarity 0.6825 NPC475918
Remote Similarity 0.6825 NPC201128
Remote Similarity 0.6822 NPC30911
Remote Similarity 0.6822 NPC316984
Remote Similarity 0.6821 NPC475527
Remote Similarity 0.6809 NPC76999
Remote Similarity 0.6803 NPC266842
Remote Similarity 0.68 NPC197736
Remote Similarity 0.6791 NPC477140
Remote Similarity 0.6791 NPC477143
Remote Similarity 0.6777 NPC36954
Remote Similarity 0.6774 NPC154127
Remote Similarity 0.6769 NPC174836
Remote Similarity 0.6767 NPC120599
Remote Similarity 0.6767 NPC45475
Remote Similarity 0.6767 NPC200412
Remote Similarity 0.6767 NPC235625
Remote Similarity 0.6767 NPC156336
Remote Similarity 0.6761 NPC472428
Remote Similarity 0.6759 NPC172365
Remote Similarity 0.6759 NPC82931
Remote Similarity 0.6759 NPC210729
Remote Similarity 0.6752 NPC477959
Remote Similarity 0.6752 NPC86005
Remote Similarity 0.675 NPC476300
Remote Similarity 0.675 NPC472195
Remote Similarity 0.675 NPC472196
Remote Similarity 0.675 NPC238090
Remote Similarity 0.6748 NPC203627
Remote Similarity 0.6746 NPC231271
Remote Similarity 0.6746 NPC470519
Remote Similarity 0.6746 NPC472748
Remote Similarity 0.6746 NPC474917
Remote Similarity 0.6742 NPC277583
Remote Similarity 0.6739 NPC204556
Remote Similarity 0.6739 NPC470780
Remote Similarity 0.6738 NPC73829
Remote Similarity 0.6738 NPC119794
Remote Similarity 0.6735 NPC475892
Remote Similarity 0.6723 NPC473311
Remote Similarity 0.6721 NPC306041
Remote Similarity 0.672 NPC13171
Remote Similarity 0.672 NPC195510
Remote Similarity 0.6719 NPC475150
Remote Similarity 0.6718 NPC193471
Remote Similarity 0.6718 NPC130124
Remote Similarity 0.6696 NPC38295
Remote Similarity 0.6696 NPC470313
Remote Similarity 0.6696 NPC473500
Remote Similarity 0.6696 NPC156089
Remote Similarity 0.6694 NPC159698
Remote Similarity 0.6693 NPC472751
Remote Similarity 0.6693 NPC472749
Remote Similarity 0.6692 NPC23046
Remote Similarity 0.6691 NPC470476
Remote Similarity 0.6691 NPC473231
Remote Similarity 0.6691 NPC470475
Remote Similarity 0.6691 NPC275343
Remote Similarity 0.6667 NPC472747
Remote Similarity 0.6667 NPC475472
Remote Similarity 0.6667 NPC477195
Remote Similarity 0.6667 NPC475394
Remote Similarity 0.6667 NPC473130
Remote Similarity 0.6667 NPC30515
Remote Similarity 0.6667 NPC475584
Remote Similarity 0.6667 NPC475152
Remote Similarity 0.6667 NPC4620
Remote Similarity 0.6667 NPC472750
Remote Similarity 0.6667 NPC120299
Remote Similarity 0.6667 NPC9447
Remote Similarity 0.6667 NPC184463
Remote Similarity 0.6643 NPC279915
Remote Similarity 0.6643 NPC158350
Remote Similarity 0.6643 NPC280941
Remote Similarity 0.6643 NPC235772
Remote Similarity 0.6643 NPC110700
Remote Similarity 0.6642 NPC93688
Remote Similarity 0.6642 NPC473617
Remote Similarity 0.6642 NPC473828
Remote Similarity 0.6642 NPC109603
Remote Similarity 0.6642 NPC41129
Remote Similarity 0.6641 NPC474285
Remote Similarity 0.6641 NPC469865

Drug Structure

External Identifiers

TTD   DNAP001549
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6475694
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  869.51
ALogP  -1.234
MLogP  4.65
XLogP  4.221
HDA  16
HBD  1
Rotatable Bonds  31
TPSA  184.05
RO5 Violation  2