Drug Information

Drug ID:  NPD8304
Drug Name:  
Molecular Formula:  C41H71NO6
Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)c1cccnc1
Standard InCHI:  InChI=1S/C41H71NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(43)46-35-38(36-47-41(45)37-30-29-33-42-34-37)48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,38H,3-28,31-32,35-36H2,1-2H3
Standard InCHIKey:  HOTHIZPJZICUAJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8304

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 0.8931 NPC107287
High Similarity 0.8679 NPC112741
High Similarity 0.8503 NPC40919
High Similarity 0.8503 NPC470189
Intermediate Similarity 0.8495 NPC472752
Intermediate Similarity 0.8457 NPC280473
Intermediate Similarity 0.8457 NPC323551
Intermediate Similarity 0.8457 NPC476467
Intermediate Similarity 0.8441 NPC470190
Intermediate Similarity 0.8413 NPC41724
Intermediate Similarity 0.8413 NPC51008
Intermediate Similarity 0.8412 NPC249614
Intermediate Similarity 0.8378 NPC289086
Intermediate Similarity 0.8368 NPC4421
Intermediate Similarity 0.8325 NPC62844
Intermediate Similarity 0.8325 NPC207531
Intermediate Similarity 0.8325 NPC477909
Intermediate Similarity 0.8325 NPC477907
Intermediate Similarity 0.8325 NPC42678
Intermediate Similarity 0.8325 NPC193361
Intermediate Similarity 0.8298 NPC48042
Intermediate Similarity 0.8298 NPC304179
Intermediate Similarity 0.8298 NPC472550
Intermediate Similarity 0.8281 NPC471016
Intermediate Similarity 0.8272 NPC264674
Intermediate Similarity 0.8263 NPC472553
Intermediate Similarity 0.8261 NPC230085
Intermediate Similarity 0.8261 NPC159630
Intermediate Similarity 0.8245 NPC63041
Intermediate Similarity 0.8238 NPC75600
Intermediate Similarity 0.8238 NPC212768
Intermediate Similarity 0.8238 NPC473089
Intermediate Similarity 0.8238 NPC319556
Intermediate Similarity 0.8238 NPC187494
Intermediate Similarity 0.8238 NPC62367
Intermediate Similarity 0.8238 NPC6576
Intermediate Similarity 0.8238 NPC158020
Intermediate Similarity 0.8238 NPC473115
Intermediate Similarity 0.8235 NPC309498
Intermediate Similarity 0.8229 NPC317010
Intermediate Similarity 0.8229 NPC470306
Intermediate Similarity 0.822 NPC165837
Intermediate Similarity 0.8196 NPC84815
Intermediate Similarity 0.8196 NPC301368
Intermediate Similarity 0.8196 NPC216428
Intermediate Similarity 0.8193 NPC263455
Intermediate Similarity 0.8187 NPC135950
Intermediate Similarity 0.8187 NPC475408
Intermediate Similarity 0.8187 NPC471014
Intermediate Similarity 0.8177 NPC319128
Intermediate Similarity 0.8154 NPC477901
Intermediate Similarity 0.8112 NPC477903
Intermediate Similarity 0.8112 NPC477912
Intermediate Similarity 0.8108 NPC103361
Intermediate Similarity 0.8098 NPC167400
Intermediate Similarity 0.8093 NPC477908
Intermediate Similarity 0.8093 NPC206343
Intermediate Similarity 0.8093 NPC6981
Intermediate Similarity 0.8083 NPC228331
Intermediate Similarity 0.8071 NPC477788
Intermediate Similarity 0.8071 NPC235364
Intermediate Similarity 0.8071 NPC127026
Intermediate Similarity 0.8071 NPC127720
Intermediate Similarity 0.8051 NPC144779
Intermediate Similarity 0.8051 NPC294579
Intermediate Similarity 0.8041 NPC477910
Intermediate Similarity 0.803 NPC76565
Intermediate Similarity 0.803 NPC57797
Intermediate Similarity 0.803 NPC471980
Intermediate Similarity 0.803 NPC250807
Intermediate Similarity 0.8024 NPC312860
Intermediate Similarity 0.8021 NPC328559
Intermediate Similarity 0.801 NPC472555
Intermediate Similarity 0.799 NPC26881
Intermediate Similarity 0.799 NPC328154
Intermediate Similarity 0.799 NPC475498
Intermediate Similarity 0.799 NPC477900
Intermediate Similarity 0.799 NPC233727
Intermediate Similarity 0.799 NPC477902
Intermediate Similarity 0.799 NPC473850
Intermediate Similarity 0.799 NPC477899
Intermediate Similarity 0.799 NPC475137
Intermediate Similarity 0.7968 NPC470279
Intermediate Similarity 0.7957 NPC324245
Intermediate Similarity 0.7957 NPC320748
Intermediate Similarity 0.795 NPC148860
Intermediate Similarity 0.795 NPC473506
Intermediate Similarity 0.7927 NPC471323
Intermediate Similarity 0.7926 NPC32451
Intermediate Similarity 0.7914 NPC123395
Intermediate Similarity 0.7912 NPC44354
Intermediate Similarity 0.791 NPC477787
Intermediate Similarity 0.791 NPC124029
Intermediate Similarity 0.791 NPC328186
Intermediate Similarity 0.791 NPC476110
Intermediate Similarity 0.791 NPC228377
Intermediate Similarity 0.791 NPC475601
Intermediate Similarity 0.791 NPC475631
Intermediate Similarity 0.791 NPC87152
Intermediate Similarity 0.791 NPC211920
Intermediate Similarity 0.791 NPC122968
Intermediate Similarity 0.791 NPC146824
Intermediate Similarity 0.791 NPC475600
Intermediate Similarity 0.7889 NPC477911
Intermediate Similarity 0.7872 NPC79223
Intermediate Similarity 0.7871 NPC471190
Intermediate Similarity 0.7871 NPC471977
Intermediate Similarity 0.7871 NPC475644
Intermediate Similarity 0.7871 NPC475362
Intermediate Similarity 0.7871 NPC470486
Intermediate Similarity 0.7845 NPC282103
Intermediate Similarity 0.7841 NPC191310
Intermediate Similarity 0.7833 NPC91125
Intermediate Similarity 0.7807 NPC329024
Intermediate Similarity 0.7794 NPC473689
Intermediate Similarity 0.7794 NPC316841
Intermediate Similarity 0.7794 NPC475596
Intermediate Similarity 0.7794 NPC475303
Intermediate Similarity 0.7794 NPC477906
Intermediate Similarity 0.7794 NPC292416
Intermediate Similarity 0.7794 NPC96801
Intermediate Similarity 0.7794 NPC150698
Intermediate Similarity 0.779 NPC207851
Intermediate Similarity 0.7756 NPC30456
Intermediate Similarity 0.7756 NPC244839
Intermediate Similarity 0.7756 NPC319880
Intermediate Similarity 0.7756 NPC469748
Intermediate Similarity 0.7756 NPC213143
Intermediate Similarity 0.7756 NPC320324
Intermediate Similarity 0.7754 NPC109922
Intermediate Similarity 0.7742 NPC103230
Intermediate Similarity 0.7734 NPC14116
Intermediate Similarity 0.7734 NPC285411
Intermediate Similarity 0.772 NPC156044
Intermediate Similarity 0.7718 NPC238278
Intermediate Similarity 0.7718 NPC237702
Intermediate Similarity 0.7714 NPC41717
Intermediate Similarity 0.7704 NPC111732
Intermediate Similarity 0.7696 NPC134384
Intermediate Similarity 0.7696 NPC311196
Intermediate Similarity 0.7684 NPC273532
Intermediate Similarity 0.7681 NPC327769
Intermediate Similarity 0.7681 NPC475406
Intermediate Similarity 0.7681 NPC35208
Intermediate Similarity 0.7681 NPC475426
Intermediate Similarity 0.7681 NPC170751
Intermediate Similarity 0.7676 NPC469489
Intermediate Similarity 0.7672 NPC59033
Intermediate Similarity 0.7672 NPC317672
Intermediate Similarity 0.7644 NPC38959
Intermediate Similarity 0.7644 NPC327904
Intermediate Similarity 0.7634 NPC138370
Intermediate Similarity 0.763 NPC113812
Intermediate Similarity 0.7617 NPC12944
Intermediate Similarity 0.7617 NPC25442
Intermediate Similarity 0.7614 NPC292517
Intermediate Similarity 0.7571 NPC470894
Intermediate Similarity 0.7569 NPC164340
Intermediate Similarity 0.7536 NPC253482
Intermediate Similarity 0.75 NPC30570
Intermediate Similarity 0.75 NPC471546
Intermediate Similarity 0.7463 NPC162812
Intermediate Similarity 0.7459 NPC84347
Intermediate Similarity 0.7449 NPC475835
Intermediate Similarity 0.7437 NPC318299
Intermediate Similarity 0.743 NPC475648
Intermediate Similarity 0.74 NPC317752
Intermediate Similarity 0.7391 NPC471589
Intermediate Similarity 0.7371 NPC155792
Intermediate Similarity 0.7363 NPC476419
Intermediate Similarity 0.7349 NPC114310
Intermediate Similarity 0.7316 NPC56170
Intermediate Similarity 0.731 NPC315638
Intermediate Similarity 0.731 NPC314855
Intermediate Similarity 0.731 NPC313796
Intermediate Similarity 0.731 NPC313345
Intermediate Similarity 0.7296 NPC317572
Intermediate Similarity 0.7289 NPC29702
Intermediate Similarity 0.7287 NPC328798
Intermediate Similarity 0.7287 NPC325775
Intermediate Similarity 0.7281 NPC475533
Intermediate Similarity 0.7273 NPC315545
Intermediate Similarity 0.7273 NPC314297
Intermediate Similarity 0.7263 NPC114974
Intermediate Similarity 0.7258 NPC327373
Intermediate Similarity 0.7255 NPC314270
Intermediate Similarity 0.725 NPC123839
Intermediate Similarity 0.7248 NPC324619
Intermediate Similarity 0.7248 NPC475315
Intermediate Similarity 0.7235 NPC148896
Intermediate Similarity 0.7235 NPC471013
Intermediate Similarity 0.7235 NPC180668
Intermediate Similarity 0.7219 NPC46895
Intermediate Similarity 0.7212 NPC322488
Intermediate Similarity 0.7178 NPC118940
Intermediate Similarity 0.7164 NPC314834
Intermediate Similarity 0.7151 NPC71079
Intermediate Similarity 0.7151 NPC471997
Intermediate Similarity 0.715 NPC266249
Intermediate Similarity 0.715 NPC146724

Drug Structure

External Identifiers

TTD   DIB007644
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   178041
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  673.53
ALogP  -7.6163
MLogP  5.2
XLogP  16.357
HDA  7
HBD  0
Rotatable Bonds  39
TPSA  91.79
RO5 Violation  2