Drug Information

Drug ID:  NPD6801
Drug Name:  FPL-55712
Molecular Formula:  C27H30O9
Canonical SMILES:  CCCc1c(OCC(COc2ccc(c(c2CCC)[O-])C(=O)C)O)ccc2c1oc(cc2=O)C(=O)O
Standard InCHI:  InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)/p-1
Standard InCHIKey:  LMQBMWHHGVZWMR-UHFFFAOYSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6801

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 0.9388 NPC129650
High Similarity 0.9211 NPC473241
High Similarity 0.9211 NPC304745
High Similarity 0.9211 NPC111341
High Similarity 0.9205 NPC35567
High Similarity 0.9205 NPC243171
High Similarity 0.9205 NPC171651
High Similarity 0.9195 NPC211811
High Similarity 0.9145 NPC293286
High Similarity 0.9145 NPC268193
High Similarity 0.9139 NPC254412
High Similarity 0.9139 NPC295650
High Similarity 0.9139 NPC262039
High Similarity 0.9139 NPC319910
High Similarity 0.9139 NPC262038
High Similarity 0.9139 NPC278476
High Similarity 0.9133 NPC477941
High Similarity 0.9097 NPC306978
High Similarity 0.9085 NPC259710
High Similarity 0.9085 NPC217706
High Similarity 0.9085 NPC304207
High Similarity 0.9085 NPC470681
High Similarity 0.9085 NPC48579
High Similarity 0.9085 NPC207809
High Similarity 0.9079 NPC150123
High Similarity 0.9079 NPC216035
High Similarity 0.9079 NPC217149
High Similarity 0.9079 NPC244583
High Similarity 0.9079 NPC285623
High Similarity 0.9079 NPC138288
High Similarity 0.9079 NPC161881
High Similarity 0.9079 NPC256141
High Similarity 0.9079 NPC56232
High Similarity 0.9079 NPC10807
High Similarity 0.9073 NPC105136
High Similarity 0.9073 NPC61258
High Similarity 0.906 NPC470458
High Similarity 0.9045 NPC66087
High Similarity 0.9045 NPC179198
High Similarity 0.9045 NPC278419
High Similarity 0.9038 NPC129217
High Similarity 0.9038 NPC159579
High Similarity 0.9038 NPC48093
High Similarity 0.9038 NPC224530
High Similarity 0.9038 NPC85707
High Similarity 0.9038 NPC216496
High Similarity 0.9038 NPC259957
High Similarity 0.9026 NPC471787
High Similarity 0.9026 NPC20530
High Similarity 0.9026 NPC215917
High Similarity 0.9026 NPC10754
High Similarity 0.902 NPC236756
High Similarity 0.902 NPC311579
High Similarity 0.902 NPC180301
High Similarity 0.902 NPC7989
High Similarity 0.902 NPC223701
High Similarity 0.902 NPC248793
High Similarity 0.902 NPC472583
High Similarity 0.9013 NPC477897
High Similarity 0.9013 NPC209846
High Similarity 0.9013 NPC472422
High Similarity 0.9013 NPC289774
High Similarity 0.9013 NPC263384
High Similarity 0.9013 NPC244577
High Similarity 0.9013 NPC328740
High Similarity 0.9013 NPC471676
High Similarity 0.9013 NPC472420
High Similarity 0.9007 NPC472628
High Similarity 0.9007 NPC164299
High Similarity 0.9007 NPC470461
High Similarity 0.9007 NPC89442
High Similarity 0.9 NPC211466
High Similarity 0.9 NPC472627
High Similarity 0.9 NPC176869
High Similarity 0.9 NPC3779
High Similarity 0.9 NPC44721
High Similarity 0.9 NPC40086
High Similarity 0.9 NPC476182
High Similarity 0.9 NPC122828
High Similarity 0.8993 NPC469953
High Similarity 0.8986 NPC147145
High Similarity 0.8981 NPC27942
High Similarity 0.8981 NPC131745
High Similarity 0.8968 NPC43638
High Similarity 0.8968 NPC23817
High Similarity 0.8961 NPC108937
High Similarity 0.8961 NPC279218
High Similarity 0.8954 NPC327269
High Similarity 0.8954 NPC476238
High Similarity 0.8954 NPC31627
High Similarity 0.8947 NPC177308
High Similarity 0.8947 NPC124478
High Similarity 0.8947 NPC180351
High Similarity 0.8947 NPC474735
High Similarity 0.894 NPC10097
High Similarity 0.894 NPC470460
High Similarity 0.8933 NPC306488
High Similarity 0.8933 NPC1940
High Similarity 0.8933 NPC148011
High Similarity 0.8933 NPC178343
High Similarity 0.8933 NPC153758
High Similarity 0.8933 NPC5820
High Similarity 0.8926 NPC470216
High Similarity 0.8926 NPC143896
High Similarity 0.8926 NPC310130
High Similarity 0.8926 NPC149026
High Similarity 0.8926 NPC150408
High Similarity 0.8926 NPC91560
High Similarity 0.8926 NPC257097
High Similarity 0.8926 NPC75049
High Similarity 0.8926 NPC169591
High Similarity 0.8926 NPC68104
High Similarity 0.8926 NPC39329
High Similarity 0.8926 NPC158874
High Similarity 0.8926 NPC164980
High Similarity 0.8926 NPC221432
High Similarity 0.8926 NPC175504
High Similarity 0.8924 NPC121703
High Similarity 0.8924 NPC183672
High Similarity 0.8919 NPC110969
High Similarity 0.8919 NPC103362
High Similarity 0.8917 NPC112418
High Similarity 0.8917 NPC97812
High Similarity 0.8917 NPC92589
High Similarity 0.8917 NPC282169
High Similarity 0.891 NPC320283
High Similarity 0.891 NPC43761
High Similarity 0.891 NPC41121
High Similarity 0.891 NPC472459
High Similarity 0.891 NPC111929
High Similarity 0.891 NPC104677
High Similarity 0.8903 NPC475797
High Similarity 0.8903 NPC109967
High Similarity 0.8903 NPC78554
High Similarity 0.8903 NPC321372
High Similarity 0.8903 NPC469936
High Similarity 0.8903 NPC127406
High Similarity 0.8903 NPC474738
High Similarity 0.8903 NPC129053
High Similarity 0.8903 NPC474609
High Similarity 0.8896 NPC244250
High Similarity 0.8896 NPC469405
High Similarity 0.8896 NPC88983
High Similarity 0.8896 NPC20907
High Similarity 0.8896 NPC109594
High Similarity 0.8896 NPC326592
High Similarity 0.8896 NPC112701
High Similarity 0.8889 NPC474744
High Similarity 0.8889 NPC471675
High Similarity 0.8889 NPC472423
High Similarity 0.8889 NPC471677
High Similarity 0.8889 NPC472580
High Similarity 0.8889 NPC474772
High Similarity 0.8882 NPC307052
High Similarity 0.8882 NPC104236
High Similarity 0.8882 NPC19238
High Similarity 0.8882 NPC164205
High Similarity 0.8882 NPC139966
High Similarity 0.8874 NPC51070
High Similarity 0.8874 NPC23728
High Similarity 0.8874 NPC110303
High Similarity 0.8874 NPC472918
High Similarity 0.8874 NPC222298
High Similarity 0.8868 NPC139060
High Similarity 0.8868 NPC85751
High Similarity 0.8868 NPC19240
High Similarity 0.8868 NPC205824
High Similarity 0.8868 NPC72016
High Similarity 0.8868 NPC129264
High Similarity 0.8867 NPC171656
High Similarity 0.8867 NPC87486
High Similarity 0.8867 NPC326506
High Similarity 0.8867 NPC142731
High Similarity 0.8867 NPC208176
High Similarity 0.8867 NPC279417
High Similarity 0.8867 NPC224714
High Similarity 0.8867 NPC273538
High Similarity 0.8867 NPC62290
High Similarity 0.8867 NPC473013
High Similarity 0.8867 NPC306607
High Similarity 0.8867 NPC319752
High Similarity 0.8867 NPC124780
High Similarity 0.8867 NPC236766
High Similarity 0.8867 NPC4152
High Similarity 0.8867 NPC209040
High Similarity 0.8867 NPC49130
High Similarity 0.8867 NPC216538
High Similarity 0.8867 NPC473015
High Similarity 0.8867 NPC197252
High Similarity 0.8861 NPC259834
High Similarity 0.8861 NPC471745
High Similarity 0.8859 NPC125855
High Similarity 0.8859 NPC36181
High Similarity 0.8859 NPC228504
High Similarity 0.8859 NPC107572
High Similarity 0.8859 NPC167624
High Similarity 0.8859 NPC227579
High Similarity 0.8859 NPC220998
High Similarity 0.8859 NPC324436
High Similarity 0.8859 NPC223500

Drug Structure

External Identifiers

TTD   DIB010354
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  497.18
ALogP  -2.9357
MLogP  3.44
XLogP  4.229
HDA  5
HBD  2
Rotatable Bonds  18
TPSA  142.42
RO5 Violation  1