Drug Information

Drug ID:  NPD1529
Drug Name:  
Molecular Formula:  C15H11O6
Canonical SMILES:  Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O
Standard InCHI:  InChI=1S/C15H11O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-20H/q+1
Standard InCHIKey:  JHIVGRFLVWGSMI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1529

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 NPC226331
High Similarity 1.0 NPC46274
High Similarity 0.9917 NPC250432
High Similarity 0.9917 NPC5447
High Similarity 0.968 NPC86655
High Similarity 0.968 NPC261619
High Similarity 0.968 NPC15658
High Similarity 0.968 NPC78770
High Similarity 0.968 NPC126029
High Similarity 0.968 NPC61477
High Similarity 0.968 NPC202762
High Similarity 0.968 NPC185604
High Similarity 0.968 NPC219876
High Similarity 0.96 NPC268342
High Similarity 0.96 NPC220825
High Similarity 0.96 NPC268266
High Similarity 0.96 NPC42760
High Similarity 0.9524 NPC127624
High Similarity 0.9453 NPC121812
High Similarity 0.9453 NPC112939
High Similarity 0.9453 NPC151224
High Similarity 0.9453 NPC94750
High Similarity 0.9453 NPC112246
High Similarity 0.9453 NPC164787
High Similarity 0.9453 NPC470356
High Similarity 0.9453 NPC474206
High Similarity 0.9449 NPC11060
High Similarity 0.9421 NPC97432
High Similarity 0.9421 NPC190454
High Similarity 0.938 NPC474639
High Similarity 0.938 NPC306441
High Similarity 0.938 NPC16435
High Similarity 0.938 NPC248727
High Similarity 0.938 NPC162659
High Similarity 0.938 NPC270456
High Similarity 0.938 NPC230734
High Similarity 0.938 NPC302701
High Similarity 0.938 NPC269091
High Similarity 0.938 NPC227503
High Similarity 0.938 NPC265433
High Similarity 0.9375 NPC317380
High Similarity 0.9365 NPC91291
High Similarity 0.9308 NPC176051
High Similarity 0.9308 NPC326797
High Similarity 0.9308 NPC276490
High Similarity 0.9308 NPC107551
High Similarity 0.9308 NPC103976
High Similarity 0.9308 NPC211549
High Similarity 0.9308 NPC474282
High Similarity 0.9308 NPC102904
High Similarity 0.9302 NPC47398
High Similarity 0.9302 NPC473413
High Similarity 0.9302 NPC260898
High Similarity 0.9302 NPC234333
High Similarity 0.9302 NPC61946
High Similarity 0.9297 NPC229442
High Similarity 0.9297 NPC168059
High Similarity 0.928 NPC470699
High Similarity 0.9237 NPC473739
High Similarity 0.9237 NPC236306
High Similarity 0.9237 NPC260741
High Similarity 0.9237 NPC245207
High Similarity 0.9237 NPC70682
High Similarity 0.9237 NPC127218
High Similarity 0.9237 NPC25966
High Similarity 0.9237 NPC232164
High Similarity 0.9237 NPC319647
High Similarity 0.9231 NPC234952
High Similarity 0.9231 NPC470802
High Similarity 0.9225 NPC256307
High Similarity 0.9225 NPC106215
High Similarity 0.9225 NPC66840
High Similarity 0.92 NPC181361
High Similarity 0.9194 NPC122792
High Similarity 0.9194 NPC228972
High Similarity 0.9167 NPC184797
High Similarity 0.9167 NPC309124
High Similarity 0.9154 NPC195022
High Similarity 0.9147 NPC263064
High Similarity 0.9147 NPC475840
High Similarity 0.9134 NPC45824
High Similarity 0.9127 NPC293054
High Similarity 0.9127 NPC82679
High Similarity 0.9127 NPC159968
High Similarity 0.9127 NPC169474
High Similarity 0.9127 NPC246620
High Similarity 0.9127 NPC282000
High Similarity 0.9127 NPC324112
High Similarity 0.9127 NPC74817
High Similarity 0.9127 NPC124452
High Similarity 0.9127 NPC50368
High Similarity 0.9127 NPC236791
High Similarity 0.9127 NPC266555
High Similarity 0.9127 NPC210355
High Similarity 0.912 NPC167571
High Similarity 0.912 NPC278552
High Similarity 0.912 NPC207179
High Similarity 0.9106 NPC145780
High Similarity 0.9098 NPC35216
High Similarity 0.9098 NPC178054
High Similarity 0.9098 NPC471389
High Similarity 0.9091 NPC32630
High Similarity 0.9084 NPC472336
High Similarity 0.9084 NPC173660
High Similarity 0.9084 NPC472334
High Similarity 0.9077 NPC170694
High Similarity 0.907 NPC474134
High Similarity 0.907 NPC470752
High Similarity 0.907 NPC131128
High Similarity 0.907 NPC253105
High Similarity 0.907 NPC201587
High Similarity 0.9062 NPC234488
High Similarity 0.9062 NPC474481
High Similarity 0.9062 NPC311680
High Similarity 0.9062 NPC299221
High Similarity 0.9062 NPC51840
High Similarity 0.9062 NPC214860
High Similarity 0.9055 NPC154866
High Similarity 0.9048 NPC214406
High Similarity 0.9048 NPC103823
High Similarity 0.9048 NPC44748
High Similarity 0.9048 NPC28730
High Similarity 0.9048 NPC78974
High Similarity 0.9048 NPC18924
High Similarity 0.9048 NPC223136
High Similarity 0.903 NPC59841
High Similarity 0.903 NPC475891
High Similarity 0.903 NPC2613
High Similarity 0.903 NPC107161
High Similarity 0.903 NPC204347
High Similarity 0.9023 NPC259519
High Similarity 0.9023 NPC22317
High Similarity 0.9015 NPC94994
High Similarity 0.9015 NPC38874
High Similarity 0.9008 NPC472337
High Similarity 0.9 NPC36661
High Similarity 0.8992 NPC472597
High Similarity 0.8992 NPC309787
High Similarity 0.8984 NPC10225
High Similarity 0.8984 NPC58164
High Similarity 0.8976 NPC216836
High Similarity 0.8968 NPC105925
High Similarity 0.8968 NPC60885
High Similarity 0.8968 NPC57490
High Similarity 0.8968 NPC298757
High Similarity 0.8968 NPC233410
High Similarity 0.8968 NPC117214
High Similarity 0.8968 NPC193544
High Similarity 0.8968 NPC203133
High Similarity 0.8968 NPC472093
High Similarity 0.8968 NPC251855
High Similarity 0.8968 NPC221077
High Similarity 0.8968 NPC17943
High Similarity 0.8968 NPC299584
High Similarity 0.8968 NPC265483
High Similarity 0.8968 NPC208950
High Similarity 0.8968 NPC116907
High Similarity 0.8968 NPC475169
High Similarity 0.8968 NPC234400
High Similarity 0.8968 NPC82483
High Similarity 0.8963 NPC274721
High Similarity 0.8963 NPC155392
High Similarity 0.8963 NPC81638
High Similarity 0.8963 NPC135767
High Similarity 0.896 NPC84086
High Similarity 0.896 NPC121115
High Similarity 0.896 NPC197757
High Similarity 0.896 NPC228922
High Similarity 0.896 NPC136319
High Similarity 0.8955 NPC265075
High Similarity 0.8955 NPC247291
High Similarity 0.8947 NPC471388
High Similarity 0.8947 NPC292487
High Similarity 0.8931 NPC160697
High Similarity 0.8931 NPC478085
High Similarity 0.8923 NPC184447
High Similarity 0.8923 NPC35932
High Similarity 0.8923 NPC160991
High Similarity 0.8923 NPC16208
High Similarity 0.8923 NPC7903
High Similarity 0.8923 NPC6451
High Similarity 0.8915 NPC126836
High Similarity 0.8915 NPC472338
High Similarity 0.8906 NPC31707
High Similarity 0.8906 NPC63179
High Similarity 0.8906 NPC266691
High Similarity 0.8906 NPC28765
High Similarity 0.8906 NPC222572
High Similarity 0.8906 NPC72529
High Similarity 0.8906 NPC87224
High Similarity 0.8898 NPC223953
High Similarity 0.8897 NPC317237
High Similarity 0.8897 NPC93323
High Similarity 0.8897 NPC28440
High Similarity 0.8897 NPC280092
High Similarity 0.8897 NPC469313
High Similarity 0.8897 NPC473108
High Similarity 0.8897 NPC138227
High Similarity 0.8897 NPC45257
High Similarity 0.8897 NPC44530

Drug Structure

External Identifiers

TTD   DIB016752
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   68247
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  288.06
ALogP  -2.3015
MLogP  2.45
XLogP  0.742
HDA  1
HBD  6
Rotatable Bonds  6
TPSA  101.15
RO5 Violation  1