Drug Information

Drug ID:  NPD4868
Drug Name:  
Molecular Formula:  C22H18O11
Canonical SMILES:  Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
Standard InCHI:  InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Standard InCHIKey:  WMBWREPUVVBILR-WIYYLYMNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4868

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 NPC291948
High Similarity 1.0 NPC104983
High Similarity 1.0 NPC250436
High Similarity 1.0 NPC300845
High Similarity 1.0 NPC88803
High Similarity 0.9933 NPC156818
High Similarity 0.9933 NPC160512
High Similarity 0.9933 NPC68324
High Similarity 0.9933 NPC114179
High Similarity 0.9933 NPC289322
High Similarity 0.9933 NPC38779
High Similarity 0.9867 NPC87317
High Similarity 0.9866 NPC318432
High Similarity 0.9801 NPC53889
High Similarity 0.9801 NPC24164
High Similarity 0.9664 NPC474656
High Similarity 0.9427 NPC473818
High Similarity 0.9423 NPC142614
High Similarity 0.9299 NPC471788
High Similarity 0.9295 NPC476372
High Similarity 0.9295 NPC476371
High Similarity 0.929 NPC289346
High Similarity 0.929 NPC24627
High Similarity 0.925 NPC100251
High Similarity 0.925 NPC271848
High Similarity 0.925 NPC262580
High Similarity 0.925 NPC289396
High Similarity 0.925 NPC81332
High Similarity 0.925 NPC212038
High Similarity 0.925 NPC65333
High Similarity 0.9241 NPC207575
High Similarity 0.9241 NPC13481
High Similarity 0.9236 NPC121290
High Similarity 0.9211 NPC75695
High Similarity 0.92 NPC142528
High Similarity 0.9195 NPC268515
High Similarity 0.9195 NPC40222
High Similarity 0.9193 NPC98583
High Similarity 0.9187 NPC204937
High Similarity 0.9187 NPC476365
High Similarity 0.9187 NPC149011
High Similarity 0.9172 NPC285108
High Similarity 0.9172 NPC90905
High Similarity 0.9172 NPC33298
High Similarity 0.9172 NPC4013
High Similarity 0.9167 NPC476373
High Similarity 0.9156 NPC222185
High Similarity 0.9139 NPC107636
High Similarity 0.913 NPC47140
High Similarity 0.913 NPC67134
High Similarity 0.9108 NPC112418
High Similarity 0.9108 NPC142252
High Similarity 0.9108 NPC158188
High Similarity 0.9103 NPC40702
High Similarity 0.9103 NPC37502
High Similarity 0.9103 NPC267627
High Similarity 0.9097 NPC165483
High Similarity 0.908 NPC79736
High Similarity 0.908 NPC67629
High Similarity 0.908 NPC297574
High Similarity 0.9079 NPC473091
High Similarity 0.9074 NPC175230
High Similarity 0.9074 NPC172033
High Similarity 0.9074 NPC88560
High Similarity 0.9068 NPC180768
High Similarity 0.9067 NPC262282
High Similarity 0.9062 NPC243877
High Similarity 0.9062 NPC14662
High Similarity 0.9062 NPC260266
High Similarity 0.906 NPC121573
High Similarity 0.906 NPC22176
High Similarity 0.906 NPC226738
High Similarity 0.906 NPC190587
High Similarity 0.9051 NPC219927
High Similarity 0.9051 NPC476247
High Similarity 0.9051 NPC477841
High Similarity 0.9051 NPC471745
High Similarity 0.9045 NPC203020
High Similarity 0.9045 NPC101731
High Similarity 0.9045 NPC471744
High Similarity 0.9045 NPC239966
High Similarity 0.9038 NPC247713
High Similarity 0.9038 NPC1913
High Similarity 0.9032 NPC203757
High Similarity 0.9024 NPC267549
High Similarity 0.9024 NPC476620
High Similarity 0.9024 NPC476622
High Similarity 0.9024 NPC476618
High Similarity 0.9024 NPC476623
High Similarity 0.9024 NPC476619
High Similarity 0.9024 NPC476621
High Similarity 0.9013 NPC476394
High Similarity 0.9013 NPC98809
High Similarity 0.9012 NPC476370
High Similarity 0.8994 NPC67959
High Similarity 0.8987 NPC84324
High Similarity 0.8987 NPC165970
High Similarity 0.8987 NPC305987
High Similarity 0.8987 NPC228383
High Similarity 0.8987 NPC113163
High Similarity 0.8987 NPC66618
High Similarity 0.8987 NPC288131
High Similarity 0.8987 NPC134783
High Similarity 0.8981 NPC289811
High Similarity 0.8981 NPC24339
High Similarity 0.8981 NPC284127
High Similarity 0.8981 NPC172202
High Similarity 0.8981 NPC476410
High Similarity 0.8981 NPC53545
High Similarity 0.8981 NPC94220
High Similarity 0.8981 NPC166456
High Similarity 0.8981 NPC74319
High Similarity 0.8981 NPC287872
High Similarity 0.8981 NPC160780
High Similarity 0.8981 NPC117418
High Similarity 0.8981 NPC7543
High Similarity 0.8981 NPC98083
High Similarity 0.897 NPC80956
High Similarity 0.8968 NPC469888
High Similarity 0.8968 NPC18727
High Similarity 0.8968 NPC197188
High Similarity 0.8968 NPC291510
High Similarity 0.8968 NPC144801
High Similarity 0.8968 NPC178134
High Similarity 0.8968 NPC43872
High Similarity 0.8968 NPC238672
High Similarity 0.8968 NPC116850
High Similarity 0.8963 NPC472991
High Similarity 0.8963 NPC61904
High Similarity 0.8963 NPC472992
High Similarity 0.8963 NPC144097
High Similarity 0.8957 NPC476374
High Similarity 0.8957 NPC472993
High Similarity 0.8954 NPC1612
High Similarity 0.8954 NPC183959
High Similarity 0.8947 NPC472969
High Similarity 0.8944 NPC116745
High Similarity 0.8944 NPC45400
High Similarity 0.8938 NPC58223
High Similarity 0.8938 NPC7688
High Similarity 0.8938 NPC125039
High Similarity 0.8938 NPC36916
High Similarity 0.8938 NPC36
High Similarity 0.8938 NPC477840
High Similarity 0.8938 NPC72787
High Similarity 0.8938 NPC165720
High Similarity 0.8938 NPC7154
High Similarity 0.8933 NPC134975
High Similarity 0.8931 NPC291957
High Similarity 0.8931 NPC14030
High Similarity 0.8931 NPC220912
High Similarity 0.8924 NPC119125
High Similarity 0.8924 NPC166277
High Similarity 0.8917 NPC475267
High Similarity 0.8917 NPC99597
High Similarity 0.8917 NPC291508
High Similarity 0.8917 NPC210084
High Similarity 0.8917 NPC35598
High Similarity 0.8917 NPC48208
High Similarity 0.8917 NPC63454
High Similarity 0.8917 NPC183851
High Similarity 0.8917 NPC129684
High Similarity 0.8917 NPC472860
High Similarity 0.8917 NPC474836
High Similarity 0.8917 NPC474208
High Similarity 0.8917 NPC133984
High Similarity 0.8917 NPC222689
High Similarity 0.8917 NPC299520
High Similarity 0.8917 NPC108456
High Similarity 0.8917 NPC156057
High Similarity 0.8917 NPC162869
High Similarity 0.8916 NPC117668
High Similarity 0.8916 NPC208797
High Similarity 0.8916 NPC53680
High Similarity 0.8916 NPC8940
High Similarity 0.891 NPC200761
High Similarity 0.891 NPC145425
High Similarity 0.891 NPC477503
High Similarity 0.891 NPC470327
High Similarity 0.891 NPC45849
High Similarity 0.8909 NPC472387
High Similarity 0.8909 NPC267680
High Similarity 0.8909 NPC35167
High Similarity 0.8909 NPC253521
High Similarity 0.8909 NPC217387
High Similarity 0.8909 NPC196127
High Similarity 0.8909 NPC293626
High Similarity 0.8909 NPC37668
High Similarity 0.8909 NPC258044
High Similarity 0.8909 NPC113836
High Similarity 0.8903 NPC3746
High Similarity 0.8903 NPC257648
High Similarity 0.8903 NPC44260
High Similarity 0.8903 NPC19721
High Similarity 0.8903 NPC302950
High Similarity 0.8903 NPC289968
High Similarity 0.8903 NPC477231
High Similarity 0.8903 NPC16024
High Similarity 0.8903 NPC205037
High Similarity 0.8903 NPC106976

Drug Structure

External Identifiers

TTD   DIB004875
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   65064
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  458.08
ALogP  -3.966
MLogP  2.67
XLogP  0.694
HDA  2
HBD  8
Rotatable Bonds  12
TPSA  197.37
RO5 Violation  1