Drug Information

Drug ID:  NPD8300
Drug Name:  
Molecular Formula:  C41H67NO15
Canonical SMILES:  CO[C@H]1C[C@@H](O[C@H]([C@@H]1OC(=O)C)C)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)C)N(C)C)[C@@H](C)C[C@]2(OC2)C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]1C)C)C)OC(=O)C)C
Standard InCHI:  InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34+,35-,36-,37+,40-,41+/m0/s1
Standard InCHIKey:  LQCLVBQBTUVCEQ-GSELTXNRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8300

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 0.9394 NPC137453
High Similarity 0.88 NPC227622
Intermediate Similarity 0.7398 NPC316401
Intermediate Similarity 0.7333 NPC313333
Intermediate Similarity 0.7333 NPC313342
Intermediate Similarity 0.7333 NPC314512
Intermediate Similarity 0.7333 NPC314451
Intermediate Similarity 0.7213 NPC314282
Intermediate Similarity 0.7179 NPC6531
Intermediate Similarity 0.713 NPC1111
Intermediate Similarity 0.713 NPC261750
Intermediate Similarity 0.7107 NPC318445
Intermediate Similarity 0.7107 NPC316133
Intermediate Similarity 0.7107 NPC314629
Intermediate Similarity 0.7097 NPC316205
Intermediate Similarity 0.7097 NPC315387
Intermediate Similarity 0.7094 NPC30196
Remote Similarity 0.6983 NPC60432
Remote Similarity 0.6842 NPC96322
Remote Similarity 0.6832 NPC248415
Remote Similarity 0.6759 NPC470283
Remote Similarity 0.6744 NPC120420
Remote Similarity 0.6692 NPC99864
Remote Similarity 0.6667 NPC314364
Remote Similarity 0.6667 NPC469998
Remote Similarity 0.6667 NPC474003
Remote Similarity 0.656 NPC315783
Remote Similarity 0.6549 NPC188453
Remote Similarity 0.6549 NPC42320
Remote Similarity 0.6505 NPC47135
Remote Similarity 0.6504 NPC314268
Remote Similarity 0.6504 NPC313802
Remote Similarity 0.6504 NPC67917
Remote Similarity 0.6504 NPC477515
Remote Similarity 0.6449 NPC470284
Remote Similarity 0.6415 NPC470657
Remote Similarity 0.6404 NPC162024
Remote Similarity 0.64 NPC23963
Remote Similarity 0.6381 NPC253975
Remote Similarity 0.6381 NPC125253
Remote Similarity 0.6381 NPC192025
Remote Similarity 0.6372 NPC474952
Remote Similarity 0.6364 NPC28224
Remote Similarity 0.6364 NPC474379
Remote Similarity 0.6355 NPC470282
Remote Similarity 0.6355 NPC51662
Remote Similarity 0.6355 NPC31349
Remote Similarity 0.6321 NPC83839
Remote Similarity 0.6311 NPC471420
Remote Similarity 0.6293 NPC469350
Remote Similarity 0.6273 NPC208537
Remote Similarity 0.6273 NPC270005
Remote Similarity 0.625 NPC269318
Remote Similarity 0.625 NPC475270
Remote Similarity 0.625 NPC297768
Remote Similarity 0.625 NPC475667
Remote Similarity 0.625 NPC476087
Remote Similarity 0.625 NPC173328
Remote Similarity 0.625 NPC238056
Remote Similarity 0.625 NPC475327
Remote Similarity 0.625 NPC186992
Remote Similarity 0.625 NPC477347
Remote Similarity 0.6226 NPC476523
Remote Similarity 0.621 NPC39485
Remote Similarity 0.621 NPC221196
Remote Similarity 0.6195 NPC160066
Remote Similarity 0.6194 NPC472428
Remote Similarity 0.619 NPC305261
Remote Similarity 0.6176 NPC108014
Remote Similarity 0.614 NPC266417
Remote Similarity 0.6134 NPC203974
Remote Similarity 0.6132 NPC472352
Remote Similarity 0.6132 NPC60849
Remote Similarity 0.6132 NPC477332
Remote Similarity 0.6126 NPC216137
Remote Similarity 0.6117 NPC150557
Remote Similarity 0.6111 NPC477441
Remote Similarity 0.6111 NPC475491
Remote Similarity 0.6111 NPC469626
Remote Similarity 0.6106 NPC470191
Remote Similarity 0.6058 NPC477346
Remote Similarity 0.6058 NPC146992
Remote Similarity 0.6058 NPC477344
Remote Similarity 0.6058 NPC158302
Remote Similarity 0.6058 NPC294748
Remote Similarity 0.6058 NPC22742
Remote Similarity 0.6058 NPC85759
Remote Similarity 0.605 NPC471844
Remote Similarity 0.6042 NPC322319
Remote Similarity 0.6042 NPC326651
Remote Similarity 0.6042 NPC325117
Remote Similarity 0.6036 NPC65359
Remote Similarity 0.6034 NPC469871
Remote Similarity 0.6034 NPC469870
Remote Similarity 0.6033 NPC227879
Remote Similarity 0.6033 NPC236753
Remote Similarity 0.6033 NPC228190
Remote Similarity 0.6033 NPC208333
Remote Similarity 0.6032 NPC156336
Remote Similarity 0.6032 NPC120599
Remote Similarity 0.6032 NPC200412
Remote Similarity 0.6029 NPC472430
Remote Similarity 0.6019 NPC477145
Remote Similarity 0.6019 NPC473741
Remote Similarity 0.6019 NPC51267
Remote Similarity 0.6 NPC60568
Remote Similarity 0.6 NPC74466
Remote Similarity 0.6 NPC292345
Remote Similarity 0.6 NPC221993
Remote Similarity 0.5984 NPC470622
Remote Similarity 0.5982 NPC315237
Remote Similarity 0.5981 NPC320936
Remote Similarity 0.5965 NPC322188
Remote Similarity 0.596 NPC211428
Remote Similarity 0.596 NPC285003
Remote Similarity 0.596 NPC241265
Remote Similarity 0.5956 NPC75318
Remote Similarity 0.5952 NPC179429
Remote Similarity 0.595 NPC472079
Remote Similarity 0.595 NPC469826
Remote Similarity 0.5948 NPC274695
Remote Similarity 0.5943 NPC259294
Remote Similarity 0.5943 NPC260977
Remote Similarity 0.5943 NPC115013
Remote Similarity 0.5943 NPC184915
Remote Similarity 0.5943 NPC472204
Remote Similarity 0.5943 NPC27289
Remote Similarity 0.5943 NPC472200
Remote Similarity 0.5943 NPC477318
Remote Similarity 0.5943 NPC472205
Remote Similarity 0.5943 NPC126685
Remote Similarity 0.5943 NPC183888
Remote Similarity 0.5943 NPC44782
Remote Similarity 0.5943 NPC169345
Remote Similarity 0.5943 NPC307400
Remote Similarity 0.5943 NPC477331
Remote Similarity 0.5943 NPC45256
Remote Similarity 0.5943 NPC123204
Remote Similarity 0.5943 NPC89843
Remote Similarity 0.5943 NPC285480
Remote Similarity 0.5943 NPC119583
Remote Similarity 0.5943 NPC477317
Remote Similarity 0.5943 NPC472201
Remote Similarity 0.5943 NPC290012
Remote Similarity 0.5943 NPC472203
Remote Similarity 0.5943 NPC472202
Remote Similarity 0.5943 NPC30443
Remote Similarity 0.5943 NPC224953
Remote Similarity 0.5943 NPC143421
Remote Similarity 0.5943 NPC477319
Remote Similarity 0.5941 NPC291228
Remote Similarity 0.5941 NPC206823
Remote Similarity 0.5941 NPC308096
Remote Similarity 0.5935 NPC246399
Remote Similarity 0.5935 NPC473062
Remote Similarity 0.5935 NPC34977
Remote Similarity 0.5929 NPC478036
Remote Similarity 0.5929 NPC478037
Remote Similarity 0.5926 NPC115995
Remote Similarity 0.5923 NPC473477
Remote Similarity 0.592 NPC477465
Remote Similarity 0.5913 NPC471843
Remote Similarity 0.5912 NPC145899
Remote Similarity 0.5905 NPC474702
Remote Similarity 0.5893 NPC476019
Remote Similarity 0.5893 NPC477444
Remote Similarity 0.5893 NPC477442
Remote Similarity 0.5893 NPC477433
Remote Similarity 0.5887 NPC477489
Remote Similarity 0.5887 NPC98870
Remote Similarity 0.5882 NPC76999
Remote Similarity 0.5882 NPC34562
Remote Similarity 0.5882 NPC477072
Remote Similarity 0.5868 NPC469788
Remote Similarity 0.5868 NPC469787
Remote Similarity 0.5868 NPC290247
Remote Similarity 0.5865 NPC476783
Remote Similarity 0.5865 NPC216883
Remote Similarity 0.5865 NPC476781
Remote Similarity 0.5865 NPC476782
Remote Similarity 0.5862 NPC470632
Remote Similarity 0.5859 NPC241050
Remote Similarity 0.5859 NPC97736
Remote Similarity 0.5859 NPC50228
Remote Similarity 0.5856 NPC322966
Remote Similarity 0.5849 NPC267592
Remote Similarity 0.5847 NPC471767
Remote Similarity 0.5845 NPC956
Remote Similarity 0.5842 NPC184550
Remote Similarity 0.5842 NPC185419
Remote Similarity 0.5841 NPC469627
Remote Similarity 0.5833 NPC476721
Remote Similarity 0.5833 NPC474371
Remote Similarity 0.5827 NPC200788
Remote Similarity 0.5827 NPC243680
Remote Similarity 0.5821 NPC309249
Remote Similarity 0.582 NPC329876
Remote Similarity 0.5818 NPC476717
Remote Similarity 0.5818 NPC477728
Remote Similarity 0.5818 NPC474008

Drug Structure

External Identifiers

TTD   DAP000411
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   17675
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  813.45
ALogP  -1.0858
MLogP  4.21
XLogP  2.916
HDA  16
HBD  0
Rotatable Bonds  26
TPSA  184.19
RO5 Violation  2