Drug Information

Drug ID:  NPD5494
Drug Name:  
Molecular Formula:  C23H22O6
Canonical SMILES:  COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C
Standard InCHI:  InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Standard InCHIKey:  JUVIOZPCNVVQFO-HBGVWJBISA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5494

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 NPC298093
High Similarity 0.9679 NPC173292
High Similarity 0.9679 NPC128293
High Similarity 0.9675 NPC165549
High Similarity 0.9608 NPC19097
High Similarity 0.9551 NPC273959
High Similarity 0.9497 NPC190351
High Similarity 0.9487 NPC478199
High Similarity 0.9434 NPC152477
High Similarity 0.9404 NPC238366
High Similarity 0.9346 NPC40033
High Similarity 0.9346 NPC166201
High Similarity 0.9338 NPC63256
High Similarity 0.9338 NPC476342
High Similarity 0.9338 NPC10304
High Similarity 0.9317 NPC121333
High Similarity 0.9313 NPC242395
High Similarity 0.9308 NPC120593
High Similarity 0.9286 NPC128961
High Similarity 0.9286 NPC472408
High Similarity 0.9272 NPC470511
High Similarity 0.9255 NPC103307
High Similarity 0.9231 NPC258644
High Similarity 0.9231 NPC181960
High Similarity 0.9205 NPC231013
High Similarity 0.9177 NPC34376
High Similarity 0.9167 NPC155063
High Similarity 0.9167 NPC180340
High Similarity 0.9146 NPC156635
High Similarity 0.9145 NPC205522
High Similarity 0.9136 NPC472276
High Similarity 0.913 NPC8965
High Similarity 0.9125 NPC326520
High Similarity 0.9125 NPC234052
High Similarity 0.9125 NPC472277
High Similarity 0.9119 NPC18284
High Similarity 0.9119 NPC273021
High Similarity 0.9119 NPC81679
High Similarity 0.9103 NPC37392
High Similarity 0.9103 NPC255807
High Similarity 0.9103 NPC472909
High Similarity 0.9103 NPC31018
High Similarity 0.9091 NPC5840
High Similarity 0.9091 NPC189270
High Similarity 0.908 NPC223375
High Similarity 0.908 NPC475825
High Similarity 0.9079 NPC14958
High Similarity 0.9079 NPC110639
High Similarity 0.9079 NPC120924
High Similarity 0.9079 NPC195919
High Similarity 0.9079 NPC40818
High Similarity 0.9079 NPC106461
High Similarity 0.9079 NPC215932
High Similarity 0.9079 NPC216314
High Similarity 0.9074 NPC288813
High Similarity 0.9073 NPC293201
High Similarity 0.9068 NPC170245
High Similarity 0.9068 NPC235610
High Similarity 0.9062 NPC472278
High Similarity 0.9062 NPC473313
High Similarity 0.9062 NPC329669
High Similarity 0.9062 NPC65846
High Similarity 0.9062 NPC205265
High Similarity 0.9062 NPC124038
High Similarity 0.9062 NPC18100
High Similarity 0.9062 NPC472281
High Similarity 0.9057 NPC134783
High Similarity 0.9057 NPC266314
High Similarity 0.9057 NPC474187
High Similarity 0.9057 NPC474186
High Similarity 0.9051 NPC95936
High Similarity 0.9051 NPC250214
High Similarity 0.9042 NPC473883
High Similarity 0.9038 NPC186507
High Similarity 0.9038 NPC472915
High Similarity 0.9038 NPC244371
High Similarity 0.9024 NPC310794
High Similarity 0.902 NPC85233
High Similarity 0.9018 NPC74559
High Similarity 0.9013 NPC136278
High Similarity 0.9013 NPC471590
High Similarity 0.9012 NPC150131
High Similarity 0.9012 NPC117854
High Similarity 0.9012 NPC477154
High Similarity 0.9012 NPC6588
High Similarity 0.9006 NPC224280
High Similarity 0.9006 NPC25361
High Similarity 0.9006 NPC62261
High Similarity 0.9006 NPC300053
High Similarity 0.9006 NPC108433
High Similarity 0.9 NPC474034
High Similarity 0.9 NPC83922
High Similarity 0.9 NPC229632
High Similarity 0.9 NPC220912
High Similarity 0.9 NPC472448
High Similarity 0.9 NPC474150
High Similarity 0.9 NPC474033
High Similarity 0.9 NPC474162
High Similarity 0.8994 NPC471976
High Similarity 0.8994 NPC475886
High Similarity 0.8994 NPC474287
High Similarity 0.8994 NPC472624
High Similarity 0.8987 NPC245758
High Similarity 0.8987 NPC223787
High Similarity 0.8987 NPC472910
High Similarity 0.8987 NPC129684
High Similarity 0.8987 NPC284820
High Similarity 0.8987 NPC165977
High Similarity 0.8987 NPC472914
High Similarity 0.8987 NPC474836
High Similarity 0.8987 NPC222814
High Similarity 0.8987 NPC262286
High Similarity 0.8987 NPC96167
High Similarity 0.8987 NPC472911
High Similarity 0.8987 NPC474208
High Similarity 0.8987 NPC475267
High Similarity 0.8987 NPC299520
High Similarity 0.8987 NPC156057
High Similarity 0.8987 NPC78225
High Similarity 0.8987 NPC469584
High Similarity 0.8987 NPC291508
High Similarity 0.8987 NPC36852
High Similarity 0.8987 NPC217677
High Similarity 0.8987 NPC473272
High Similarity 0.8987 NPC162869
High Similarity 0.8987 NPC210084
High Similarity 0.8987 NPC99597
High Similarity 0.8987 NPC472913
High Similarity 0.8987 NPC48208
High Similarity 0.8987 NPC476981
High Similarity 0.8981 NPC478238
High Similarity 0.8981 NPC226025
High Similarity 0.8976 NPC67302
High Similarity 0.8961 NPC476058
High Similarity 0.8957 NPC177480
High Similarity 0.8954 NPC302408
High Similarity 0.8954 NPC283002
High Similarity 0.8951 NPC277480
High Similarity 0.8951 NPC119589
High Similarity 0.8947 NPC113089
High Similarity 0.8947 NPC182842
High Similarity 0.8947 NPC23955
High Similarity 0.8944 NPC475985
High Similarity 0.8944 NPC152659
High Similarity 0.8944 NPC248638
High Similarity 0.8944 NPC236521
High Similarity 0.8944 NPC197168
High Similarity 0.8938 NPC472275
High Similarity 0.8938 NPC29876
High Similarity 0.8938 NPC228383
High Similarity 0.8938 NPC3629
High Similarity 0.8938 NPC475883
High Similarity 0.8938 NPC474351
High Similarity 0.8938 NPC471210
High Similarity 0.8938 NPC167678
High Similarity 0.8938 NPC472632
High Similarity 0.8931 NPC473990
High Similarity 0.8931 NPC113055
High Similarity 0.8924 NPC291878
High Similarity 0.8924 NPC68093
High Similarity 0.8924 NPC191146
High Similarity 0.8924 NPC195796
High Similarity 0.8924 NPC255106
High Similarity 0.8924 NPC472916
High Similarity 0.8924 NPC35038
High Similarity 0.8924 NPC278778
High Similarity 0.8924 NPC138243
High Similarity 0.8924 NPC303255
High Similarity 0.8924 NPC235165
High Similarity 0.8917 NPC280937
High Similarity 0.8917 NPC478213
High Similarity 0.891 NPC198615
High Similarity 0.891 NPC117579
High Similarity 0.891 NPC474663
High Similarity 0.891 NPC149614
High Similarity 0.8903 NPC69752
High Similarity 0.8902 NPC279209
High Similarity 0.8902 NPC102277
High Similarity 0.8902 NPC131866
High Similarity 0.8896 NPC14662
High Similarity 0.8896 NPC117463
High Similarity 0.8896 NPC247973
High Similarity 0.8889 NPC473286
High Similarity 0.8889 NPC239752
High Similarity 0.8889 NPC165512
High Similarity 0.8889 NPC472450
High Similarity 0.8889 NPC275780
High Similarity 0.8889 NPC37183
High Similarity 0.8889 NPC293319
High Similarity 0.8882 NPC25152
High Similarity 0.8882 NPC472402
High Similarity 0.8882 NPC261470
High Similarity 0.8882 NPC125991
High Similarity 0.8882 NPC70853
High Similarity 0.8882 NPC9966
High Similarity 0.8882 NPC472635
High Similarity 0.8882 NPC476247
High Similarity 0.8882 NPC52204
High Similarity 0.8882 NPC469575
High Similarity 0.8882 NPC476054

Drug Structure

External Identifiers

TTD   DNAP001600
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6758
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  394.14
ALogP  0.1527
MLogP  3.33
XLogP  2.076
HDA  1
HBD  0
Rotatable Bonds  6
TPSA  63.22
RO5 Violation  0