Drug Information

Drug ID:  NPD1530
Drug Name:  
Molecular Formula:  C15H11O7
Canonical SMILES:  Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O
Standard InCHI:  InChI=1S/C15H11O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,16-21H/q+1
Standard InCHIKey:  KSTLHIFHRSYIRF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1530

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 NPC250432
High Similarity 1.0 NPC5447
High Similarity 0.9917 NPC226331
High Similarity 0.9917 NPC46274
High Similarity 0.9677 NPC220825
High Similarity 0.9677 NPC268266
High Similarity 0.9677 NPC268342
High Similarity 0.9677 NPC42760
High Similarity 0.96 NPC127624
High Similarity 0.96 NPC78770
High Similarity 0.96 NPC61477
High Similarity 0.96 NPC185604
High Similarity 0.96 NPC86655
High Similarity 0.96 NPC261619
High Similarity 0.96 NPC126029
High Similarity 0.96 NPC219876
High Similarity 0.96 NPC15658
High Similarity 0.96 NPC202762
High Similarity 0.9375 NPC94750
High Similarity 0.9375 NPC474206
High Similarity 0.9375 NPC164787
High Similarity 0.9375 NPC234333
High Similarity 0.9375 NPC121812
High Similarity 0.9375 NPC112939
High Similarity 0.9375 NPC47398
High Similarity 0.9375 NPC151224
High Similarity 0.9375 NPC470356
High Similarity 0.9375 NPC112246
High Similarity 0.9375 NPC260898
High Similarity 0.937 NPC11060
High Similarity 0.9339 NPC190454
High Similarity 0.9339 NPC97432
High Similarity 0.9302 NPC227503
High Similarity 0.9302 NPC302701
High Similarity 0.9302 NPC470802
High Similarity 0.9302 NPC474639
High Similarity 0.9302 NPC162659
High Similarity 0.9302 NPC230734
High Similarity 0.9302 NPC306441
High Similarity 0.9302 NPC265433
High Similarity 0.9302 NPC16435
High Similarity 0.9302 NPC248727
High Similarity 0.9302 NPC269091
High Similarity 0.9302 NPC270456
High Similarity 0.9297 NPC317380
High Similarity 0.9286 NPC91291
High Similarity 0.9274 NPC181361
High Similarity 0.9231 NPC107551
High Similarity 0.9231 NPC102904
High Similarity 0.9231 NPC176051
High Similarity 0.9231 NPC474282
High Similarity 0.9231 NPC326797
High Similarity 0.9231 NPC276490
High Similarity 0.9231 NPC103976
High Similarity 0.9231 NPC211549
High Similarity 0.9225 NPC473413
High Similarity 0.9225 NPC61946
High Similarity 0.9219 NPC229442
High Similarity 0.9219 NPC168059
High Similarity 0.9206 NPC45824
High Similarity 0.92 NPC470699
High Similarity 0.918 NPC145780
High Similarity 0.916 NPC319647
High Similarity 0.916 NPC260741
High Similarity 0.916 NPC127218
High Similarity 0.916 NPC70682
High Similarity 0.916 NPC25966
High Similarity 0.916 NPC245207
High Similarity 0.916 NPC236306
High Similarity 0.916 NPC473739
High Similarity 0.916 NPC232164
High Similarity 0.9154 NPC234952
High Similarity 0.9147 NPC256307
High Similarity 0.9147 NPC66840
High Similarity 0.9147 NPC106215
High Similarity 0.9134 NPC214860
High Similarity 0.9113 NPC228972
High Similarity 0.9113 NPC122792
High Similarity 0.9091 NPC259519
High Similarity 0.9091 NPC309124
High Similarity 0.9091 NPC184797
High Similarity 0.9077 NPC195022
High Similarity 0.907 NPC263064
High Similarity 0.907 NPC475840
High Similarity 0.9062 NPC309787
High Similarity 0.9048 NPC74817
High Similarity 0.9048 NPC266555
High Similarity 0.9048 NPC169474
High Similarity 0.9048 NPC293054
High Similarity 0.9048 NPC246620
High Similarity 0.9048 NPC282000
High Similarity 0.9048 NPC159968
High Similarity 0.9048 NPC216836
High Similarity 0.9048 NPC324112
High Similarity 0.9048 NPC236791
High Similarity 0.9048 NPC82679
High Similarity 0.9048 NPC210355
High Similarity 0.9048 NPC124452
High Similarity 0.9048 NPC50368
High Similarity 0.904 NPC278552
High Similarity 0.904 NPC207179
High Similarity 0.904 NPC167571
High Similarity 0.9023 NPC178054
High Similarity 0.9023 NPC471389
High Similarity 0.9023 NPC35216
High Similarity 0.9023 NPC247291
High Similarity 0.9015 NPC32630
High Similarity 0.9008 NPC472336
High Similarity 0.9008 NPC173660
High Similarity 0.9008 NPC472334
High Similarity 0.9 NPC170694
High Similarity 0.8992 NPC131128
High Similarity 0.8992 NPC201587
High Similarity 0.8992 NPC474134
High Similarity 0.8992 NPC253105
High Similarity 0.8992 NPC470752
High Similarity 0.8984 NPC311680
High Similarity 0.8984 NPC474481
High Similarity 0.8984 NPC51840
High Similarity 0.8984 NPC299221
High Similarity 0.8984 NPC234488
High Similarity 0.8976 NPC154866
High Similarity 0.8976 NPC28765
High Similarity 0.8968 NPC44748
High Similarity 0.8968 NPC28730
High Similarity 0.8968 NPC78974
High Similarity 0.8968 NPC214406
High Similarity 0.8968 NPC103823
High Similarity 0.8968 NPC18924
High Similarity 0.8968 NPC223136
High Similarity 0.8955 NPC2613
High Similarity 0.8955 NPC204347
High Similarity 0.8955 NPC475891
High Similarity 0.8955 NPC107161
High Similarity 0.8955 NPC59841
High Similarity 0.8947 NPC22317
High Similarity 0.8939 NPC94994
High Similarity 0.8939 NPC38874
High Similarity 0.8931 NPC472337
High Similarity 0.8923 NPC36661
High Similarity 0.8915 NPC472597
High Similarity 0.8915 NPC469907
High Similarity 0.8906 NPC58164
High Similarity 0.8906 NPC10225
High Similarity 0.8898 NPC252131
High Similarity 0.8889 NPC208950
High Similarity 0.8889 NPC105925
High Similarity 0.8889 NPC472093
High Similarity 0.8889 NPC274721
High Similarity 0.8889 NPC37793
High Similarity 0.8889 NPC81638
High Similarity 0.8889 NPC155392
High Similarity 0.8889 NPC221077
High Similarity 0.8889 NPC298757
High Similarity 0.8889 NPC102044
High Similarity 0.8889 NPC203133
High Similarity 0.8889 NPC85264
High Similarity 0.8889 NPC251855
High Similarity 0.8889 NPC117214
High Similarity 0.8889 NPC193544
High Similarity 0.8889 NPC299584
High Similarity 0.8889 NPC265483
High Similarity 0.8889 NPC475169
High Similarity 0.8889 NPC82483
High Similarity 0.8889 NPC233410
High Similarity 0.8889 NPC135767
High Similarity 0.8889 NPC234400
High Similarity 0.8889 NPC60885
High Similarity 0.8889 NPC57490
High Similarity 0.8889 NPC17943
High Similarity 0.8889 NPC116907
High Similarity 0.8889 NPC47633
High Similarity 0.8881 NPC265075
High Similarity 0.888 NPC136319
High Similarity 0.888 NPC121115
High Similarity 0.888 NPC228922
High Similarity 0.888 NPC84086
High Similarity 0.888 NPC197757
High Similarity 0.8872 NPC292487
High Similarity 0.8872 NPC471388
High Similarity 0.8855 NPC478085
High Similarity 0.8855 NPC160697
High Similarity 0.8846 NPC6451
High Similarity 0.8846 NPC160991
High Similarity 0.8846 NPC184447
High Similarity 0.8846 NPC16208
High Similarity 0.8846 NPC35932
High Similarity 0.8846 NPC7903
High Similarity 0.8837 NPC126836
High Similarity 0.8837 NPC472338
High Similarity 0.8828 NPC87224
High Similarity 0.8828 NPC266691
High Similarity 0.8828 NPC63179
High Similarity 0.8828 NPC72529
High Similarity 0.8828 NPC31707
High Similarity 0.8828 NPC222572
High Similarity 0.8824 NPC168579
High Similarity 0.8824 NPC44530
High Similarity 0.8824 NPC50250
High Similarity 0.8824 NPC317237

Drug Structure

External Identifiers

TTD   DIB002861
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  304.06
ALogP  -2.7618
MLogP  2.34
XLogP  0.208
HDA  1
HBD  7
Rotatable Bonds  7
TPSA  121.38
RO5 Violation  1