Drug Information

Drug ID:  NPD7993
Drug Name:  
Molecular Formula:  C36H28O16
Canonical SMILES:  Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2cc(cc(=O)c(c2c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O
Standard InCHI:  InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1
Standard InCHIKey:  AATSUYYYTHJRJO-RZYARBFNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7993

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 0.9394 NPC65333
High Similarity 0.9353 NPC112380
High Similarity 0.9277 NPC100251
High Similarity 0.925 NPC250436
High Similarity 0.925 NPC291948
High Similarity 0.925 NPC300845
High Similarity 0.925 NPC104983
High Similarity 0.925 NPC88803
High Similarity 0.9222 NPC98583
High Similarity 0.9198 NPC24164
High Similarity 0.9193 NPC160512
High Similarity 0.9193 NPC68324
High Similarity 0.9193 NPC114179
High Similarity 0.9193 NPC38779
High Similarity 0.9193 NPC156818
High Similarity 0.9193 NPC289322
High Similarity 0.9136 NPC87317
High Similarity 0.913 NPC318432
High Similarity 0.9123 NPC297503
High Similarity 0.9123 NPC97119
High Similarity 0.9123 NPC135831
High Similarity 0.9107 NPC476374
High Similarity 0.9102 NPC476365
High Similarity 0.9096 NPC473818
High Similarity 0.9085 NPC476372
High Similarity 0.9085 NPC476371
High Similarity 0.908 NPC53889
High Similarity 0.9064 NPC117668
High Similarity 0.9048 NPC212038
High Similarity 0.9048 NPC81332
High Similarity 0.9048 NPC262580
High Similarity 0.9048 NPC257667
High Similarity 0.9048 NPC289396
High Similarity 0.9048 NPC271848
High Similarity 0.9048 NPC186847
High Similarity 0.9048 NPC472454
High Similarity 0.9048 NPC476370
High Similarity 0.9023 NPC142291
High Similarity 0.9023 NPC173872
High Similarity 0.9023 NPC119094
High Similarity 0.9023 NPC7839
High Similarity 0.9006 NPC80956
High Similarity 0.8982 NPC260266
High Similarity 0.8976 NPC7154
High Similarity 0.8976 NPC7688
High Similarity 0.8976 NPC477840
High Similarity 0.8976 NPC58223
High Similarity 0.8976 NPC125039
High Similarity 0.8976 NPC36
High Similarity 0.8976 NPC36916
High Similarity 0.8976 NPC72787
High Similarity 0.8971 NPC201814
High Similarity 0.897 NPC477841
High Similarity 0.8966 NPC30011
High Similarity 0.8966 NPC97817
High Similarity 0.8966 NPC72554
High Similarity 0.8963 NPC476373
High Similarity 0.896 NPC231254
High Similarity 0.8953 NPC125352
High Similarity 0.8947 NPC265380
High Similarity 0.8947 NPC293626
High Similarity 0.8947 NPC267680
High Similarity 0.8947 NPC196127
High Similarity 0.8947 NPC253521
High Similarity 0.8947 NPC217387
High Similarity 0.8947 NPC258044
High Similarity 0.8947 NPC37668
High Similarity 0.8947 NPC113836
High Similarity 0.8944 NPC474656
High Similarity 0.8935 NPC47140
High Similarity 0.8935 NPC67134
High Similarity 0.8929 NPC198125
High Similarity 0.8929 NPC95421
High Similarity 0.8916 NPC121290
High Similarity 0.8908 NPC474093
High Similarity 0.8908 NPC104910
High Similarity 0.8902 NPC162394
High Similarity 0.8902 NPC241781
High Similarity 0.8902 NPC123259
High Similarity 0.8902 NPC129533
High Similarity 0.8902 NPC470718
High Similarity 0.8902 NPC156785
High Similarity 0.8895 NPC185275
High Similarity 0.8889 NPC472723
High Similarity 0.8889 NPC297574
High Similarity 0.8889 NPC144097
High Similarity 0.8889 NPC61904
High Similarity 0.8869 NPC14662
High Similarity 0.8862 NPC142614
High Similarity 0.8862 NPC471788
High Similarity 0.8857 NPC269625
High Similarity 0.8857 NPC65489
High Similarity 0.8857 NPC475179
High Similarity 0.8855 NPC219927
High Similarity 0.8851 NPC223860
High Similarity 0.8851 NPC275977
High Similarity 0.8851 NPC25946
High Similarity 0.8851 NPC470720
High Similarity 0.8851 NPC249560
High Similarity 0.8851 NPC460984
High Similarity 0.8851 NPC21359
High Similarity 0.8851 NPC470717
High Similarity 0.8851 NPC470713
High Similarity 0.8848 NPC24627
High Similarity 0.8844 NPC8940
High Similarity 0.8844 NPC469371
High Similarity 0.8837 NPC476623
High Similarity 0.8837 NPC476619
High Similarity 0.8837 NPC476622
High Similarity 0.8837 NPC476618
High Similarity 0.8837 NPC35167
High Similarity 0.8837 NPC476620
High Similarity 0.8837 NPC471789
High Similarity 0.8837 NPC476621
High Similarity 0.883 NPC34267
High Similarity 0.883 NPC214621
High Similarity 0.883 NPC253685
High Similarity 0.883 NPC81042
High Similarity 0.883 NPC223426
High Similarity 0.8817 NPC658
High Similarity 0.8817 NPC107627
High Similarity 0.8817 NPC149300
High Similarity 0.8817 NPC475212
High Similarity 0.8817 NPC197708
High Similarity 0.8814 NPC264302
High Similarity 0.881 NPC13481
High Similarity 0.881 NPC207575
High Similarity 0.881 NPC224851
High Similarity 0.881 NPC175793
High Similarity 0.8807 NPC477083
High Similarity 0.8807 NPC477081
High Similarity 0.8807 NPC269046
High Similarity 0.88 NPC33083
High Similarity 0.88 NPC111490
High Similarity 0.88 NPC473554
High Similarity 0.88 NPC470719
High Similarity 0.88 NPC469650
High Similarity 0.88 NPC295625
High Similarity 0.88 NPC261623
High Similarity 0.8795 NPC112418
High Similarity 0.8793 NPC132111
High Similarity 0.8786 NPC324742
High Similarity 0.8786 NPC471030
High Similarity 0.878 NPC247629
High Similarity 0.878 NPC134925
High Similarity 0.878 NPC239019
High Similarity 0.8772 NPC88560
High Similarity 0.8772 NPC175230
High Similarity 0.8772 NPC172033
High Similarity 0.8765 NPC149011
High Similarity 0.8765 NPC204937
High Similarity 0.8765 NPC180768
High Similarity 0.8757 NPC472720
High Similarity 0.8757 NPC470271
High Similarity 0.8757 NPC472721
High Similarity 0.8757 NPC243877
High Similarity 0.8757 NPC217781
High Similarity 0.8757 NPC93065
High Similarity 0.8757 NPC31208
High Similarity 0.8757 NPC469652
High Similarity 0.8757 NPC295082
High Similarity 0.8757 NPC160543
High Similarity 0.8757 NPC311389
High Similarity 0.8757 NPC472724
High Similarity 0.8757 NPC275454
High Similarity 0.875 NPC142528
High Similarity 0.875 NPC162169
High Similarity 0.875 NPC166851
High Similarity 0.875 NPC64755
High Similarity 0.875 NPC237202
High Similarity 0.8743 NPC470416
High Similarity 0.8743 NPC471745
High Similarity 0.8735 NPC289346
High Similarity 0.8735 NPC101731
High Similarity 0.8735 NPC471744
High Similarity 0.8728 NPC267549
High Similarity 0.8728 NPC139571
High Similarity 0.8728 NPC472387
High Similarity 0.8728 NPC477895
High Similarity 0.8728 NPC217520
High Similarity 0.8727 NPC238419
High Similarity 0.8727 NPC172419
High Similarity 0.8722 NPC3474
High Similarity 0.872 NPC222185
High Similarity 0.8713 NPC5786
High Similarity 0.8713 NPC102851
High Similarity 0.8712 NPC19721
High Similarity 0.8706 NPC138927
High Similarity 0.8706 NPC227508
High Similarity 0.8704 NPC252979
High Similarity 0.8701 NPC290289
High Similarity 0.8701 NPC223534
High Similarity 0.8701 NPC240200
High Similarity 0.8701 NPC158214
High Similarity 0.8698 NPC49983
High Similarity 0.8698 NPC320741
High Similarity 0.8698 NPC26536
High Similarity 0.8698 NPC171985
High Similarity 0.8698 NPC471823
High Similarity 0.8698 NPC142707

Drug Structure

External Identifiers

TTD   DNCL002104
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   22833650
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  716.14
ALogP  -5.1961
MLogP  3.66
XLogP  -0.088
HDA  5
HBD  11
Rotatable Bonds  16
TPSA  284.36
RO5 Violation  1