Drug Information

Drug ID:  NPD8340
Drug Name:  
Molecular Formula:  C42H69NO15
Canonical SMILES:  O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C
Standard InCHI:  InChI=1S/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27+,28+,29+,30-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
Standard InCHIKey:  VYWWNRMSAPEJLS-MDWYKHENSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8340

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 NPC314512
High Similarity 1.0 NPC314451
High Similarity 1.0 NPC313342
High Similarity 1.0 NPC313333
High Similarity 0.9658 NPC314282
High Similarity 0.9076 NPC314629
High Similarity 0.9024 NPC316401
High Similarity 0.9016 NPC315387
High Similarity 0.9016 NPC316205
High Similarity 0.8729 NPC6531
High Similarity 0.8644 NPC30196
High Similarity 0.8607 NPC316133
High Similarity 0.8607 NPC318445
Intermediate Similarity 0.843 NPC67917
Intermediate Similarity 0.843 NPC477515
Intermediate Similarity 0.843 NPC313802
Intermediate Similarity 0.843 NPC314268
Intermediate Similarity 0.839 NPC261750
Intermediate Similarity 0.839 NPC1111
Intermediate Similarity 0.8235 NPC60432
Intermediate Similarity 0.816 NPC315783
Intermediate Similarity 0.8087 NPC227622
Intermediate Similarity 0.7667 NPC137453
Intermediate Similarity 0.7556 NPC99864
Intermediate Similarity 0.75 NPC469869
Intermediate Similarity 0.7481 NPC120420
Intermediate Similarity 0.7458 NPC469871
Intermediate Similarity 0.7458 NPC469870
Intermediate Similarity 0.7442 NPC475383
Intermediate Similarity 0.7442 NPC156379
Intermediate Similarity 0.7402 NPC475642
Intermediate Similarity 0.7398 NPC313668
Intermediate Similarity 0.7398 NPC315836
Intermediate Similarity 0.7328 NPC472198
Intermediate Similarity 0.7308 NPC183353
Intermediate Similarity 0.7308 NPC470829
Intermediate Similarity 0.7308 NPC469812
Intermediate Similarity 0.7308 NPC473228
Intermediate Similarity 0.7308 NPC170880
Intermediate Similarity 0.7304 NPC472197
Intermediate Similarity 0.7304 NPC472199
Intermediate Similarity 0.7287 NPC241050
Intermediate Similarity 0.7227 NPC308567
Intermediate Similarity 0.7227 NPC83895
Intermediate Similarity 0.7227 NPC187761
Intermediate Similarity 0.7227 NPC261377
Intermediate Similarity 0.7227 NPC255592
Intermediate Similarity 0.7217 NPC313670
Intermediate Similarity 0.7203 NPC165332
Intermediate Similarity 0.7203 NPC195645
Intermediate Similarity 0.7203 NPC180722
Intermediate Similarity 0.7153 NPC314361
Intermediate Similarity 0.7143 NPC29501
Intermediate Similarity 0.7143 NPC40812
Intermediate Similarity 0.7111 NPC329919
Intermediate Similarity 0.7111 NPC477793
Intermediate Similarity 0.7101 NPC78189
Intermediate Similarity 0.7099 NPC314482
Intermediate Similarity 0.7094 NPC478036
Intermediate Similarity 0.7094 NPC478037
Intermediate Similarity 0.7077 NPC13710
Intermediate Similarity 0.7045 NPC23963
Intermediate Similarity 0.704 NPC473807
Intermediate Similarity 0.704 NPC193765
Intermediate Similarity 0.7034 NPC5418
Intermediate Similarity 0.7016 NPC476738
Intermediate Similarity 0.7016 NPC478038
Intermediate Similarity 0.7016 NPC476740
Intermediate Similarity 0.7016 NPC201128
Intermediate Similarity 0.7015 NPC469494
Intermediate Similarity 0.7008 NPC21713
Intermediate Similarity 0.7008 NPC475608
Intermediate Similarity 0.7 NPC145899
Intermediate Similarity 0.7 NPC472430
Remote Similarity 0.6992 NPC309398
Remote Similarity 0.6957 NPC477959
Remote Similarity 0.6957 NPC86005
Remote Similarity 0.6953 NPC174836
Remote Similarity 0.6949 NPC320089
Remote Similarity 0.6947 NPC475309
Remote Similarity 0.6929 NPC75318
Remote Similarity 0.6929 NPC472428
Remote Similarity 0.6911 NPC477198
Remote Similarity 0.6911 NPC313569
Remote Similarity 0.6905 NPC475150
Remote Similarity 0.6901 NPC243680
Remote Similarity 0.6901 NPC200788
Remote Similarity 0.6891 NPC71589
Remote Similarity 0.688 NPC475918
Remote Similarity 0.6875 NPC126897
Remote Similarity 0.6875 NPC297945
Remote Similarity 0.6857 NPC76999
Remote Similarity 0.6855 NPC473816
Remote Similarity 0.6855 NPC475367
Remote Similarity 0.6855 NPC474581
Remote Similarity 0.6846 NPC181145
Remote Similarity 0.6842 NPC48692
Remote Similarity 0.6831 NPC230889
Remote Similarity 0.6822 NPC469865
Remote Similarity 0.6821 NPC187497
Remote Similarity 0.6821 NPC475599
Remote Similarity 0.6821 NPC113620
Remote Similarity 0.6821 NPC100612
Remote Similarity 0.6821 NPC174336
Remote Similarity 0.6818 NPC201889
Remote Similarity 0.6818 NPC106791
Remote Similarity 0.6806 NPC82931
Remote Similarity 0.6806 NPC172365
Remote Similarity 0.6806 NPC210729
Remote Similarity 0.6803 NPC316249
Remote Similarity 0.68 NPC231271
Remote Similarity 0.68 NPC470519
Remote Similarity 0.6797 NPC83005
Remote Similarity 0.6797 NPC46407
Remote Similarity 0.6791 NPC469515
Remote Similarity 0.6786 NPC73829
Remote Similarity 0.6786 NPC119794
Remote Similarity 0.6781 NPC475892
Remote Similarity 0.6777 NPC45313
Remote Similarity 0.6777 NPC183449
Remote Similarity 0.6777 NPC197294
Remote Similarity 0.6777 NPC8098
Remote Similarity 0.6774 NPC473596
Remote Similarity 0.6772 NPC475960
Remote Similarity 0.6769 NPC75167
Remote Similarity 0.6769 NPC311592
Remote Similarity 0.6755 NPC475527
Remote Similarity 0.6755 NPC265699
Remote Similarity 0.6754 NPC156089
Remote Similarity 0.6754 NPC473500
Remote Similarity 0.6754 NPC470313
Remote Similarity 0.6754 NPC38295
Remote Similarity 0.6752 NPC137368
Remote Similarity 0.675 NPC157353
Remote Similarity 0.675 NPC156782
Remote Similarity 0.675 NPC54961
Remote Similarity 0.675 NPC158445
Remote Similarity 0.675 NPC282088
Remote Similarity 0.6748 NPC324667
Remote Similarity 0.6746 NPC315070
Remote Similarity 0.6741 NPC275343
Remote Similarity 0.6723 NPC470379
Remote Similarity 0.6723 NPC470373
Remote Similarity 0.6721 NPC472290
Remote Similarity 0.6719 NPC133625
Remote Similarity 0.6716 NPC477140
Remote Similarity 0.6716 NPC477143
Remote Similarity 0.6714 NPC475472
Remote Similarity 0.6712 NPC475152
Remote Similarity 0.6712 NPC475584
Remote Similarity 0.6712 NPC475394
Remote Similarity 0.6694 NPC476611
Remote Similarity 0.6694 NPC475655
Remote Similarity 0.6694 NPC57586
Remote Similarity 0.6694 NPC471637
Remote Similarity 0.6694 NPC36954
Remote Similarity 0.6694 NPC475157
Remote Similarity 0.6694 NPC154132
Remote Similarity 0.6694 NPC154127
Remote Similarity 0.6694 NPC2313
Remote Similarity 0.6692 NPC234522
Remote Similarity 0.669 NPC235772
Remote Similarity 0.669 NPC280941
Remote Similarity 0.6667 NPC242840
Remote Similarity 0.6667 NPC203627
Remote Similarity 0.6667 NPC75417
Remote Similarity 0.6667 NPC472195
Remote Similarity 0.6667 NPC204556
Remote Similarity 0.6667 NPC472196
Remote Similarity 0.6667 NPC74035
Remote Similarity 0.6667 NPC31193
Remote Similarity 0.6667 NPC470104
Remote Similarity 0.6667 NPC238090
Remote Similarity 0.6642 NPC204639
Remote Similarity 0.664 NPC195510
Remote Similarity 0.664 NPC13171
Remote Similarity 0.664 NPC223834
Remote Similarity 0.6639 NPC74672
Remote Similarity 0.6639 NPC209047
Remote Similarity 0.6639 NPC139782
Remote Similarity 0.6639 NPC54731
Remote Similarity 0.6639 NPC43074
Remote Similarity 0.6639 NPC242503
Remote Similarity 0.662 NPC477072
Remote Similarity 0.6618 NPC273185
Remote Similarity 0.6618 NPC473231
Remote Similarity 0.6617 NPC23046
Remote Similarity 0.6615 NPC316984
Remote Similarity 0.6615 NPC30911
Remote Similarity 0.6614 NPC472751
Remote Similarity 0.6614 NPC472749
Remote Similarity 0.6612 NPC70323
Remote Similarity 0.6612 NPC17290
Remote Similarity 0.6612 NPC256570
Remote Similarity 0.6612 NPC23454
Remote Similarity 0.6612 NPC35269
Remote Similarity 0.6612 NPC192066
Remote Similarity 0.6612 NPC262312
Remote Similarity 0.6612 NPC159698
Remote Similarity 0.6612 NPC3568

Drug Structure

External Identifiers

TTD   DNAP001525
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5282211
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  827.47
ALogP  -1.5318
MLogP  4.32
XLogP  2.696
HDA  16
HBD  3
Rotatable Bonds  28
TPSA  206.05
RO5 Violation  2