Drug Information

Drug ID:  NPD6959
Drug Name:  Sch-45752
Molecular Formula:  C28H22O10
Canonical SMILES:  CC1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1c1c(O)cc(c2c1cc1OC(C)CC(=O)c1c2O)O)O
Standard InCHI:  InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
Standard InCHIKey:  JGQBYBXYRUCBQY-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6959

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 0.9935 NPC15374
High Similarity 0.961 NPC51760
High Similarity 0.9554 NPC469664
High Similarity 0.9548 NPC186325
High Similarity 0.9487 NPC18380
High Similarity 0.9487 NPC189552
High Similarity 0.9487 NPC273467
High Similarity 0.9484 NPC177650
High Similarity 0.9423 NPC184326
High Similarity 0.9423 NPC292863
High Similarity 0.9423 NPC312993
High Similarity 0.9416 NPC134171
High Similarity 0.9416 NPC300668
High Similarity 0.9363 NPC137232
High Similarity 0.9359 NPC195167
High Similarity 0.9346 NPC72958
High Similarity 0.9346 NPC232645
High Similarity 0.9295 NPC475184
High Similarity 0.929 NPC66441
High Similarity 0.929 NPC182555
High Similarity 0.9286 NPC87708
High Similarity 0.925 NPC477835
High Similarity 0.9245 NPC290160
High Similarity 0.9241 NPC301256
High Similarity 0.9241 NPC312273
High Similarity 0.9236 NPC18699
High Similarity 0.9236 NPC55443
High Similarity 0.9231 NPC69531
High Similarity 0.9221 NPC149526
High Similarity 0.9221 NPC474417
High Similarity 0.9187 NPC473010
High Similarity 0.9182 NPC473012
High Similarity 0.9177 NPC472060
High Similarity 0.9177 NPC470342
High Similarity 0.9177 NPC472052
High Similarity 0.9172 NPC1796
High Similarity 0.9167 NPC254351
High Similarity 0.9141 NPC477836
High Similarity 0.9136 NPC300307
High Similarity 0.913 NPC251336
High Similarity 0.9125 NPC473009
High Similarity 0.9114 NPC324736
High Similarity 0.9114 NPC472617
High Similarity 0.9114 NPC51247
High Similarity 0.9114 NPC105584
High Similarity 0.9108 NPC198489
High Similarity 0.9108 NPC61112
High Similarity 0.9108 NPC32867
High Similarity 0.9103 NPC194593
High Similarity 0.9103 NPC71061
High Similarity 0.9103 NPC303485
High Similarity 0.9103 NPC290830
High Similarity 0.9103 NPC329844
High Similarity 0.9103 NPC72425
High Similarity 0.9097 NPC478148
High Similarity 0.9091 NPC3642
High Similarity 0.9091 NPC100985
High Similarity 0.9091 NPC288036
High Similarity 0.9091 NPC97029
High Similarity 0.9091 NPC158338
High Similarity 0.9091 NPC65589
High Similarity 0.9091 NPC97028
High Similarity 0.9085 NPC470335
High Similarity 0.9085 NPC470336
High Similarity 0.9062 NPC473011
High Similarity 0.9057 NPC42965
High Similarity 0.9057 NPC226462
High Similarity 0.9057 NPC195136
High Similarity 0.9057 NPC98023
High Similarity 0.9051 NPC257166
High Similarity 0.9051 NPC287789
High Similarity 0.9051 NPC271741
High Similarity 0.9045 NPC159707
High Similarity 0.9045 NPC100049
High Similarity 0.9045 NPC14606
High Similarity 0.9045 NPC258474
High Similarity 0.9045 NPC201227
High Similarity 0.9045 NPC158027
High Similarity 0.9045 NPC265624
High Similarity 0.9045 NPC186227
High Similarity 0.9045 NPC205026
High Similarity 0.9045 NPC121649
High Similarity 0.9045 NPC248739
High Similarity 0.9045 NPC215203
High Similarity 0.9045 NPC52611
High Similarity 0.9045 NPC150908
High Similarity 0.9045 NPC226656
High Similarity 0.9045 NPC66508
High Similarity 0.9038 NPC154683
High Similarity 0.9038 NPC40356
High Similarity 0.9038 NPC174086
High Similarity 0.9032 NPC202595
High Similarity 0.9026 NPC256672
High Similarity 0.9026 NPC27221
High Similarity 0.9026 NPC35150
High Similarity 0.9026 NPC122894
High Similarity 0.9026 NPC7025
High Similarity 0.9026 NPC106328
High Similarity 0.9024 NPC4200
High Similarity 0.902 NPC290133
High Similarity 0.902 NPC24136
High Similarity 0.902 NPC187282
High Similarity 0.9018 NPC470206
High Similarity 0.9018 NPC470207
High Similarity 0.9012 NPC30027
High Similarity 0.9012 NPC178173
High Similarity 0.9012 NPC224851
High Similarity 0.9 NPC472261
High Similarity 0.8994 NPC186113
High Similarity 0.8994 NPC15815
High Similarity 0.8994 NPC228654
High Similarity 0.8994 NPC85121
High Similarity 0.8994 NPC295090
High Similarity 0.8987 NPC146211
High Similarity 0.8987 NPC309648
High Similarity 0.8982 NPC277710
High Similarity 0.8982 NPC153578
High Similarity 0.8982 NPC299149
High Similarity 0.8982 NPC114257
High Similarity 0.8981 NPC169990
High Similarity 0.8981 NPC210942
High Similarity 0.8981 NPC121568
High Similarity 0.8974 NPC111112
High Similarity 0.8974 NPC138299
High Similarity 0.8974 NPC67322
High Similarity 0.8974 NPC222713
High Similarity 0.897 NPC213052
High Similarity 0.8961 NPC123202
High Similarity 0.8961 NPC7943
High Similarity 0.8961 NPC34802
High Similarity 0.8961 NPC22005
High Similarity 0.8957 NPC470341
High Similarity 0.8957 NPC324522
High Similarity 0.8957 NPC105414
High Similarity 0.8957 NPC474024
High Similarity 0.8957 NPC234497
High Similarity 0.8957 NPC472058
High Similarity 0.8938 NPC470810
High Similarity 0.8938 NPC472618
High Similarity 0.8931 NPC272196
High Similarity 0.8924 NPC37253
High Similarity 0.8924 NPC79375
High Similarity 0.8917 NPC208011
High Similarity 0.8917 NPC78324
High Similarity 0.8917 NPC217447
High Similarity 0.8917 NPC39154
High Similarity 0.8917 NPC115601
High Similarity 0.891 NPC325983
High Similarity 0.891 NPC470568
High Similarity 0.891 NPC472633
High Similarity 0.8902 NPC259905
High Similarity 0.8896 NPC470676
High Similarity 0.8896 NPC272502
High Similarity 0.8896 NPC473132
High Similarity 0.8896 NPC470131
High Similarity 0.8896 NPC470133
High Similarity 0.8896 NPC473135
High Similarity 0.8896 NPC171985
High Similarity 0.8896 NPC470134
High Similarity 0.8896 NPC470132
High Similarity 0.8896 NPC109183
High Similarity 0.8896 NPC178851
High Similarity 0.8896 NPC473078
High Similarity 0.8896 NPC320741
High Similarity 0.8896 NPC228779
High Similarity 0.8889 NPC197168
High Similarity 0.8889 NPC63438
High Similarity 0.8889 NPC38591
High Similarity 0.8882 NPC473686
High Similarity 0.8882 NPC87583
High Similarity 0.8882 NPC219686
High Similarity 0.8882 NPC221140
High Similarity 0.8882 NPC475352
High Similarity 0.8882 NPC229817
High Similarity 0.8882 NPC475220
High Similarity 0.8876 NPC473717
High Similarity 0.8876 NPC473631
High Similarity 0.8876 NPC293227
High Similarity 0.8876 NPC475662
High Similarity 0.8875 NPC123544
High Similarity 0.8868 NPC208152
High Similarity 0.8868 NPC180924
High Similarity 0.8868 NPC78492
High Similarity 0.8862 NPC46958
High Similarity 0.8862 NPC216307
High Similarity 0.8862 NPC475246
High Similarity 0.8861 NPC135522
High Similarity 0.8854 NPC470569
High Similarity 0.8854 NPC178484
High Similarity 0.8848 NPC477573
High Similarity 0.8848 NPC477571
High Similarity 0.8848 NPC298778
High Similarity 0.8848 NPC477572
High Similarity 0.8846 NPC329933
High Similarity 0.8846 NPC473016
High Similarity 0.8841 NPC253730
High Similarity 0.8841 NPC225419
High Similarity 0.8841 NPC286230
High Similarity 0.8839 NPC290194
High Similarity 0.8834 NPC25361

Drug Structure

External Identifiers

TTD   DIB001486
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  518.12
ALogP  -3.5262
MLogP  3.44
XLogP  -0.678
HDA  2
HBD  6
Rotatable Bonds  9
TPSA  173.98
RO5 Violation  1