Drug Information

Drug ID:  NPD970
Drug Name:  
Molecular Formula:  C13H12O6
Canonical SMILES:  COc1cc2cc(oc(=O)c2c(c1)O)C(C(=O)O)C
Standard InCHI:  InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)
Standard InCHIKey:  BPZCXUROMKDLGX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD970

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 0.9699 NPC135837
High Similarity 0.9697 NPC182496
High Similarity 0.9697 NPC180905
High Similarity 0.9621 NPC175943
High Similarity 0.9424 NPC312789
High Similarity 0.942 NPC469542
High Similarity 0.9416 NPC220106
High Similarity 0.9416 NPC1704
High Similarity 0.9416 NPC90411
High Similarity 0.9416 NPC67650
High Similarity 0.9412 NPC32360
High Similarity 0.9412 NPC268052
High Similarity 0.9398 NPC153783
High Similarity 0.9394 NPC219892
High Similarity 0.9394 NPC189823
High Similarity 0.9353 NPC95123
High Similarity 0.9353 NPC66404
High Similarity 0.9348 NPC474385
High Similarity 0.9348 NPC105648
High Similarity 0.9348 NPC250755
High Similarity 0.9343 NPC165172
High Similarity 0.9333 NPC235115
High Similarity 0.9333 NPC242712
High Similarity 0.9333 NPC50455
High Similarity 0.9286 NPC134621
High Similarity 0.9286 NPC473692
High Similarity 0.9281 NPC472006
High Similarity 0.9281 NPC51106
High Similarity 0.9275 NPC158634
High Similarity 0.9275 NPC475730
High Similarity 0.927 NPC247409
High Similarity 0.927 NPC57380
High Similarity 0.927 NPC92655
High Similarity 0.9225 NPC471641
High Similarity 0.9225 NPC471642
High Similarity 0.9225 NPC240622
High Similarity 0.9225 NPC240253
High Similarity 0.922 NPC237208
High Similarity 0.922 NPC267509
High Similarity 0.9214 NPC280404
High Similarity 0.9214 NPC210425
High Similarity 0.9214 NPC277426
High Similarity 0.9214 NPC86373
High Similarity 0.9209 NPC469579
High Similarity 0.9167 NPC293453
High Similarity 0.9149 NPC29577
High Similarity 0.9149 NPC32470
High Similarity 0.9149 NPC472034
High Similarity 0.913 NPC88269
High Similarity 0.9124 NPC70380
High Similarity 0.9111 NPC25937
High Similarity 0.9097 NPC158866
High Similarity 0.9097 NPC295036
High Similarity 0.9091 NPC37139
High Similarity 0.9091 NPC153417
High Similarity 0.9085 NPC260946
High Similarity 0.9085 NPC138978
High Similarity 0.9085 NPC107625
High Similarity 0.9085 NPC472033
High Similarity 0.9085 NPC225173
High Similarity 0.9085 NPC163846
High Similarity 0.9071 NPC82913
High Similarity 0.9058 NPC33144
High Similarity 0.9058 NPC191835
High Similarity 0.9058 NPC94248
High Similarity 0.9058 NPC212693
High Similarity 0.9058 NPC472602
High Similarity 0.9058 NPC478200
High Similarity 0.9051 NPC158481
High Similarity 0.9037 NPC31872
High Similarity 0.9037 NPC473584
High Similarity 0.9037 NPC475589
High Similarity 0.903 NPC307732
High Similarity 0.903 NPC42292
High Similarity 0.9028 NPC233267
High Similarity 0.9028 NPC4423
High Similarity 0.9028 NPC270160
High Similarity 0.9028 NPC237440
High Similarity 0.9028 NPC291049
High Similarity 0.9028 NPC476684
High Similarity 0.9028 NPC77325
High Similarity 0.9021 NPC12305
High Similarity 0.9021 NPC472036
High Similarity 0.9021 NPC125801
High Similarity 0.9021 NPC210320
High Similarity 0.9007 NPC478202
High Similarity 0.9007 NPC310340
High Similarity 0.9 NPC275734
High Similarity 0.9 NPC53649
High Similarity 0.8993 NPC105456
High Similarity 0.8993 NPC52358
High Similarity 0.8993 NPC139634
High Similarity 0.8986 NPC194579
High Similarity 0.8973 NPC175978
High Similarity 0.8973 NPC271681
High Similarity 0.8973 NPC167903
High Similarity 0.8966 NPC60413
High Similarity 0.8966 NPC119929
High Similarity 0.8966 NPC150928
High Similarity 0.8966 NPC470107
High Similarity 0.8963 NPC270369
High Similarity 0.8963 NPC5515
High Similarity 0.8958 NPC2569
High Similarity 0.8958 NPC215711
High Similarity 0.8958 NPC73411
High Similarity 0.8958 NPC105415
High Similarity 0.8958 NPC172329
High Similarity 0.8955 NPC69235
High Similarity 0.8955 NPC212379
High Similarity 0.8947 NPC305518
High Similarity 0.8947 NPC128428
High Similarity 0.8944 NPC475201
High Similarity 0.8939 NPC201728
High Similarity 0.8939 NPC262671
High Similarity 0.8936 NPC471644
High Similarity 0.8936 NPC49108
High Similarity 0.8936 NPC94076
High Similarity 0.8936 NPC471640
High Similarity 0.8936 NPC182255
High Similarity 0.8929 NPC472601
High Similarity 0.8929 NPC155205
High Similarity 0.8929 NPC158472
High Similarity 0.8929 NPC472600
High Similarity 0.8912 NPC472799
High Similarity 0.8905 NPC223457
High Similarity 0.8904 NPC204350
High Similarity 0.8904 NPC215921
High Similarity 0.8904 NPC227166
High Similarity 0.8904 NPC70016
High Similarity 0.8904 NPC133856
High Similarity 0.8897 NPC6923
High Similarity 0.8889 NPC259632
High Similarity 0.8889 NPC123202
High Similarity 0.8889 NPC14098
High Similarity 0.8889 NPC7943
High Similarity 0.8889 NPC22005
High Similarity 0.8873 NPC84266
High Similarity 0.8873 NPC159721
High Similarity 0.8865 NPC472603
High Similarity 0.8865 NPC313123
High Similarity 0.8865 NPC478217
High Similarity 0.8865 NPC472035
High Similarity 0.8865 NPC244923
High Similarity 0.8865 NPC472605
High Similarity 0.8865 NPC37530
High Similarity 0.8865 NPC478201
High Similarity 0.8865 NPC472604
High Similarity 0.8857 NPC471819
High Similarity 0.8857 NPC472368
High Similarity 0.8857 NPC275356
High Similarity 0.8849 NPC472364
High Similarity 0.8849 NPC193792
High Similarity 0.8849 NPC71256
High Similarity 0.8849 NPC472367
High Similarity 0.8849 NPC476333
High Similarity 0.8849 NPC473391
High Similarity 0.8844 NPC273483
High Similarity 0.8841 NPC125920
High Similarity 0.8836 NPC469619
High Similarity 0.8836 NPC194379
High Similarity 0.8836 NPC307780
High Similarity 0.8836 NPC469670
High Similarity 0.8836 NPC309979
High Similarity 0.8836 NPC96501
High Similarity 0.8832 NPC10971
High Similarity 0.8828 NPC27221
High Similarity 0.8828 NPC256672
High Similarity 0.8828 NPC7025
High Similarity 0.8824 NPC214702
High Similarity 0.8824 NPC470831
High Similarity 0.8811 NPC257025
High Similarity 0.8811 NPC42540
High Similarity 0.8811 NPC19896
High Similarity 0.8811 NPC151607
High Similarity 0.8803 NPC322112
High Similarity 0.8803 NPC297985
High Similarity 0.8803 NPC96692
High Similarity 0.8794 NPC99441
High Similarity 0.8794 NPC156872
High Similarity 0.8786 NPC472403
High Similarity 0.8786 NPC212767
High Similarity 0.8784 NPC281477
High Similarity 0.8777 NPC291454
High Similarity 0.8777 NPC60667
High Similarity 0.8776 NPC200773
High Similarity 0.8776 NPC240768
High Similarity 0.8768 NPC93756
High Similarity 0.8768 NPC108113
High Similarity 0.8767 NPC158338
High Similarity 0.8767 NPC97028
High Similarity 0.8767 NPC288036
High Similarity 0.8767 NPC65589
High Similarity 0.8767 NPC198927
High Similarity 0.8767 NPC100985
High Similarity 0.8767 NPC84142
High Similarity 0.8767 NPC97029
High Similarity 0.8759 NPC27490
High Similarity 0.875 NPC12694
High Similarity 0.875 NPC75694
High Similarity 0.875 NPC185497

Drug Structure

External Identifiers

TTD   DIB005383
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5493470
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  264.06
ALogP  -0.5272
MLogP  2.23
XLogP  1.235
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  93.06
RO5 Violation  0