Drug Information

Drug ID:  NPD7852
Drug Name:  
Molecular Formula:  C34H29FO9
Canonical SMILES:  CCc1cc(c(cc1OCCCOc1ccc2c(c1CCC(=O)O)oc1c(c2=O)cc(cc1)C(=O)O)O)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
Standard InCHIKey:  DCTKEJXAVFAMFK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7852

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 0.9241 NPC318527
High Similarity 0.9241 NPC324358
High Similarity 0.9241 NPC323627
High Similarity 0.9241 NPC322459
High Similarity 0.9182 NPC105584
High Similarity 0.9182 NPC15815
High Similarity 0.9125 NPC121647
High Similarity 0.9125 NPC195136
High Similarity 0.9125 NPC98023
High Similarity 0.9125 NPC226462
High Similarity 0.9119 NPC257166
High Similarity 0.9119 NPC1796
High Similarity 0.9114 NPC37253
High Similarity 0.9114 NPC300668
High Similarity 0.9114 NPC52611
High Similarity 0.9114 NPC215203
High Similarity 0.9114 NPC159707
High Similarity 0.9114 NPC186227
High Similarity 0.9114 NPC150908
High Similarity 0.9114 NPC66441
High Similarity 0.9114 NPC14606
High Similarity 0.9114 NPC182555
High Similarity 0.9114 NPC158027
High Similarity 0.9114 NPC134171
High Similarity 0.9114 NPC100049
High Similarity 0.9114 NPC265624
High Similarity 0.9114 NPC79375
High Similarity 0.9114 NPC121649
High Similarity 0.9114 NPC248739
High Similarity 0.9114 NPC205026
High Similarity 0.9062 NPC51760
High Similarity 0.9062 NPC51247
High Similarity 0.9051 NPC121568
High Similarity 0.9051 NPC72425
High Similarity 0.9051 NPC194593
High Similarity 0.9051 NPC303485
High Similarity 0.9051 NPC290830
High Similarity 0.9051 NPC71061
High Similarity 0.9045 NPC317715
High Similarity 0.9045 NPC78835
High Similarity 0.9045 NPC309512
High Similarity 0.9045 NPC316960
High Similarity 0.9045 NPC204561
High Similarity 0.9045 NPC148945
High Similarity 0.9038 NPC3642
High Similarity 0.9012 NPC473011
High Similarity 0.9006 NPC42965
High Similarity 0.9 NPC208258
High Similarity 0.9 NPC475184
High Similarity 0.8987 NPC115601
High Similarity 0.8987 NPC78324
High Similarity 0.8987 NPC208011
High Similarity 0.8987 NPC174086
High Similarity 0.8987 NPC39154
High Similarity 0.8974 NPC122894
High Similarity 0.8951 NPC301256
High Similarity 0.8951 NPC312273
High Similarity 0.8951 NPC175513
High Similarity 0.8944 NPC55443
High Similarity 0.8944 NPC18699
High Similarity 0.8938 NPC32867
High Similarity 0.8938 NPC56049
High Similarity 0.8938 NPC69531
High Similarity 0.8938 NPC54830
High Similarity 0.8931 NPC324447
High Similarity 0.8924 NPC222713
High Similarity 0.8924 NPC67322
High Similarity 0.8924 NPC178484
High Similarity 0.8924 NPC138299
High Similarity 0.8924 NPC111112
High Similarity 0.8896 NPC473012
High Similarity 0.8889 NPC114147
High Similarity 0.8882 NPC271741
High Similarity 0.8882 NPC287789
High Similarity 0.8868 NPC43345
High Similarity 0.8854 NPC152233
High Similarity 0.8848 NPC477835
High Similarity 0.8848 NPC251336
High Similarity 0.8846 NPC109183
High Similarity 0.8846 NPC228779
High Similarity 0.8846 NPC473078
High Similarity 0.8846 NPC470132
High Similarity 0.8846 NPC470131
High Similarity 0.8846 NPC25844
High Similarity 0.8846 NPC470134
High Similarity 0.8846 NPC470133
High Similarity 0.8841 NPC473009
High Similarity 0.8841 NPC38591
High Similarity 0.8834 NPC97812
High Similarity 0.8834 NPC114652
High Similarity 0.8827 NPC295090
High Similarity 0.882 NPC61112
High Similarity 0.882 NPC309648
High Similarity 0.882 NPC471787
High Similarity 0.882 NPC198489
High Similarity 0.8805 NPC476551
High Similarity 0.8805 NPC209142
High Similarity 0.8805 NPC476552
High Similarity 0.8805 NPC312549
High Similarity 0.8805 NPC476553
High Similarity 0.8797 NPC132345
High Similarity 0.8797 NPC291746
High Similarity 0.8797 NPC288840
High Similarity 0.879 NPC261271
High Similarity 0.879 NPC475348
High Similarity 0.8788 NPC473010
High Similarity 0.8782 NPC271288
High Similarity 0.8782 NPC470135
High Similarity 0.8782 NPC470136
High Similarity 0.8782 NPC282957
High Similarity 0.8782 NPC39045
High Similarity 0.8782 NPC194949
High Similarity 0.8758 NPC254351
High Similarity 0.8758 NPC258474
High Similarity 0.8758 NPC201227
High Similarity 0.875 NPC477836
High Similarity 0.8742 NPC151973
High Similarity 0.8734 NPC39195
High Similarity 0.8726 NPC477955
High Similarity 0.872 NPC92589
High Similarity 0.872 NPC273467
High Similarity 0.872 NPC18380
High Similarity 0.872 NPC189552
High Similarity 0.8718 NPC169591
High Similarity 0.8718 NPC143896
High Similarity 0.8718 NPC310130
High Similarity 0.8718 NPC164980
High Similarity 0.8718 NPC175504
High Similarity 0.8718 NPC221432
High Similarity 0.8718 NPC18585
High Similarity 0.8718 NPC257097
High Similarity 0.8718 NPC150408
High Similarity 0.8718 NPC39329
High Similarity 0.8718 NPC149026
High Similarity 0.8718 NPC68104
High Similarity 0.8718 NPC106985
High Similarity 0.8718 NPC166138
High Similarity 0.8718 NPC91560
High Similarity 0.8718 NPC75049
High Similarity 0.8712 NPC90497
High Similarity 0.8712 NPC195167
High Similarity 0.8712 NPC123544
High Similarity 0.871 NPC3188
High Similarity 0.871 NPC26238
High Similarity 0.8696 NPC1477
High Similarity 0.8696 NPC213608
High Similarity 0.869 NPC476365
High Similarity 0.869 NPC76047
High Similarity 0.8679 NPC473016
High Similarity 0.8679 NPC104236
High Similarity 0.8679 NPC19238
High Similarity 0.8679 NPC164205
High Similarity 0.8675 NPC469664
High Similarity 0.8671 NPC308200
High Similarity 0.8671 NPC23728
High Similarity 0.8671 NPC10990
High Similarity 0.8671 NPC201731
High Similarity 0.8671 NPC79469
High Similarity 0.8671 NPC24673
High Similarity 0.8671 NPC110303
High Similarity 0.8671 NPC296998
High Similarity 0.8671 NPC237635
High Similarity 0.8671 NPC473077
High Similarity 0.8671 NPC104406
High Similarity 0.8671 NPC300988
High Similarity 0.8671 NPC97716
High Similarity 0.8671 NPC140120
High Similarity 0.8667 NPC15374
High Similarity 0.8662 NPC278175
High Similarity 0.8662 NPC471524
High Similarity 0.8662 NPC471473
High Similarity 0.8662 NPC473013
High Similarity 0.8662 NPC469953
High Similarity 0.8662 NPC197252
High Similarity 0.8662 NPC257236
High Similarity 0.8662 NPC473015
High Similarity 0.8662 NPC209040
High Similarity 0.8662 NPC236766
High Similarity 0.8662 NPC471523
High Similarity 0.8659 NPC260296
High Similarity 0.8659 NPC312993
High Similarity 0.8659 NPC115432
High Similarity 0.8659 NPC186325
High Similarity 0.8659 NPC292863
High Similarity 0.8659 NPC184326
High Similarity 0.8654 NPC328164
High Similarity 0.8654 NPC32739
High Similarity 0.8654 NPC66515
High Similarity 0.8654 NPC324134
High Similarity 0.8654 NPC144499
High Similarity 0.8654 NPC1089
High Similarity 0.8654 NPC227579
High Similarity 0.8654 NPC37496
High Similarity 0.8654 NPC64915
High Similarity 0.8654 NPC148757
High Similarity 0.8654 NPC76338
High Similarity 0.8654 NPC296917
High Similarity 0.8654 NPC166482
High Similarity 0.8654 NPC324436
High Similarity 0.8654 NPC166934

Drug Structure

External Identifiers

TTD   DNC003683
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   192617
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  600.18
ALogP  -1.047
MLogP  4.1
XLogP  6.024
HDA  5
HBD  3
Rotatable Bonds  17
TPSA  139.59
RO5 Violation  2