Drug Information

Drug ID:  NPD1610
Drug Name:  Equol
Molecular Formula:  C15H14O3
Canonical SMILES:  Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O
Standard InCHI:  InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
Standard InCHIKey:  ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1610

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 NPC193364
High Similarity 0.9655 NPC54972
High Similarity 0.9652 NPC8283
High Similarity 0.9652 NPC93398
High Similarity 0.9652 NPC258979
High Similarity 0.958 NPC283049
High Similarity 0.958 NPC230479
High Similarity 0.958 NPC50315
High Similarity 0.958 NPC262573
High Similarity 0.958 NPC471215
High Similarity 0.958 NPC26879
High Similarity 0.9478 NPC74821
High Similarity 0.9421 NPC38664
High Similarity 0.9421 NPC53986
High Similarity 0.9421 NPC39064
High Similarity 0.9421 NPC47283
High Similarity 0.9407 NPC36016
High Similarity 0.9407 NPC100099
High Similarity 0.9397 NPC295259
High Similarity 0.9344 NPC93962
High Similarity 0.9328 NPC38761
High Similarity 0.9328 NPC76465
High Similarity 0.925 NPC246648
High Similarity 0.925 NPC86502
High Similarity 0.925 NPC106914
High Similarity 0.925 NPC197351
High Similarity 0.925 NPC134195
High Similarity 0.9194 NPC129106
High Similarity 0.9194 NPC476166
High Similarity 0.9194 NPC164574
High Similarity 0.9194 NPC118114
High Similarity 0.9194 NPC268917
High Similarity 0.9194 NPC196765
High Similarity 0.9194 NPC211413
High Similarity 0.9194 NPC206224
High Similarity 0.9194 NPC244888
High Similarity 0.9194 NPC12875
High Similarity 0.9194 NPC118683
High Similarity 0.9194 NPC207892
High Similarity 0.9194 NPC228369
High Similarity 0.9194 NPC236014
High Similarity 0.9194 NPC68205
High Similarity 0.9194 NPC164804
High Similarity 0.9194 NPC280653
High Similarity 0.9194 NPC17343
High Similarity 0.9194 NPC300875
High Similarity 0.9194 NPC293203
High Similarity 0.9194 NPC150011
High Similarity 0.9194 NPC129784
High Similarity 0.9174 NPC285040
High Similarity 0.9174 NPC167571
High Similarity 0.9174 NPC188022
High Similarity 0.9174 NPC278552
High Similarity 0.9174 NPC103420
High Similarity 0.9174 NPC207179
High Similarity 0.9174 NPC102540
High Similarity 0.9174 NPC17809
High Similarity 0.916 NPC190454
High Similarity 0.916 NPC97432
High Similarity 0.912 NPC13005
High Similarity 0.9113 NPC27187
High Similarity 0.9113 NPC470225
High Similarity 0.9106 NPC274717
High Similarity 0.9098 NPC276212
High Similarity 0.9048 NPC77196
High Similarity 0.904 NPC181497
High Similarity 0.904 NPC162801
High Similarity 0.904 NPC271945
High Similarity 0.9024 NPC149796
High Similarity 0.8976 NPC198154
High Similarity 0.8976 NPC97834
High Similarity 0.8976 NPC473107
High Similarity 0.8976 NPC296915
High Similarity 0.8976 NPC225696
High Similarity 0.8976 NPC476616
High Similarity 0.8976 NPC476615
High Similarity 0.8976 NPC476617
High Similarity 0.8976 NPC223008
High Similarity 0.8976 NPC115335
High Similarity 0.8974 NPC54507
High Similarity 0.8974 NPC85292
High Similarity 0.8974 NPC229147
High Similarity 0.8952 NPC87224
High Similarity 0.8952 NPC222572
High Similarity 0.8934 NPC294156
High Similarity 0.8934 NPC256015
High Similarity 0.8908 NPC172253
High Similarity 0.8908 NPC59561
High Similarity 0.8898 NPC92805
High Similarity 0.8898 NPC195466
High Similarity 0.8898 NPC85435
High Similarity 0.8898 NPC244816
High Similarity 0.8898 NPC50521
High Similarity 0.8898 NPC221549
High Similarity 0.8889 NPC464
High Similarity 0.8889 NPC185541
High Similarity 0.8889 NPC103799
High Similarity 0.888 NPC134360
High Similarity 0.8871 NPC46978
High Similarity 0.8837 NPC173660
High Similarity 0.8837 NPC471522
High Similarity 0.8837 NPC162659
High Similarity 0.8837 NPC265433
High Similarity 0.8837 NPC248727
High Similarity 0.8837 NPC270456
High Similarity 0.8828 NPC117048
High Similarity 0.8828 NPC124085
High Similarity 0.8828 NPC317380
High Similarity 0.8824 NPC131118
High Similarity 0.8819 NPC61477
High Similarity 0.8819 NPC126029
High Similarity 0.8819 NPC15658
High Similarity 0.8819 NPC78770
High Similarity 0.8819 NPC185604
High Similarity 0.8819 NPC219876
High Similarity 0.8819 NPC261619
High Similarity 0.8814 NPC203113
High Similarity 0.8814 NPC150624
High Similarity 0.8814 NPC141090
High Similarity 0.88 NPC226331
High Similarity 0.88 NPC46274
High Similarity 0.878 NPC138248
High Similarity 0.878 NPC270030
High Similarity 0.878 NPC228503
High Similarity 0.877 NPC150026
High Similarity 0.8769 NPC474687
High Similarity 0.8769 NPC470308
High Similarity 0.8769 NPC94994
High Similarity 0.8769 NPC470307
High Similarity 0.876 NPC15109
High Similarity 0.876 NPC11727
High Similarity 0.876 NPC125579
High Similarity 0.876 NPC195022
High Similarity 0.876 NPC102639
High Similarity 0.875 NPC11060
High Similarity 0.875 NPC469610
High Similarity 0.874 NPC220825
High Similarity 0.874 NPC268342
High Similarity 0.874 NPC42760
High Similarity 0.874 NPC268266
High Similarity 0.874 NPC8899
High Similarity 0.874 NPC472590
High Similarity 0.8739 NPC474933
High Similarity 0.8739 NPC69261
High Similarity 0.8739 NPC33270
High Similarity 0.873 NPC472797
High Similarity 0.873 NPC222108
High Similarity 0.873 NPC96719
High Similarity 0.8729 NPC167934
High Similarity 0.8729 NPC808
High Similarity 0.872 NPC5447
High Similarity 0.872 NPC250432
High Similarity 0.872 NPC473134
High Similarity 0.871 NPC278955
High Similarity 0.871 NPC81641
High Similarity 0.871 NPC105718
High Similarity 0.871 NPC168259
High Similarity 0.871 NPC113495
High Similarity 0.8702 NPC471388
High Similarity 0.8702 NPC25966
High Similarity 0.8702 NPC473739
High Similarity 0.8702 NPC260741
High Similarity 0.8702 NPC70682
High Similarity 0.8702 NPC232164
High Similarity 0.8702 NPC245207
High Similarity 0.8702 NPC475836
High Similarity 0.8702 NPC236306
High Similarity 0.8702 NPC127218
High Similarity 0.8702 NPC319647
High Similarity 0.8699 NPC474160
High Similarity 0.8699 NPC96940
High Similarity 0.8692 NPC18189
High Similarity 0.8692 NPC262585
High Similarity 0.8692 NPC234952
High Similarity 0.8692 NPC141717
High Similarity 0.8692 NPC20829
High Similarity 0.8692 NPC3049
High Similarity 0.8689 NPC476633
High Similarity 0.8672 NPC86655
High Similarity 0.8672 NPC202762
High Similarity 0.8672 NPC469611
High Similarity 0.8672 NPC472798
High Similarity 0.8661 NPC91291
High Similarity 0.8651 NPC38604
High Similarity 0.8651 NPC211179
High Similarity 0.8644 NPC276737
High Similarity 0.8644 NPC22610
High Similarity 0.864 NPC170485
High Similarity 0.8636 NPC309124
High Similarity 0.8636 NPC27495
High Similarity 0.8636 NPC184797
High Similarity 0.8632 NPC280606
High Similarity 0.8629 NPC159132
High Similarity 0.8626 NPC276490
High Similarity 0.8618 NPC74137
High Similarity 0.8618 NPC57199
High Similarity 0.8615 NPC61946
High Similarity 0.8615 NPC112939
High Similarity 0.8615 NPC112246
High Similarity 0.8615 NPC470356

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  242.09
ALogP  -1.048
MLogP  2.78
XLogP  2.77
HDA  0
HBD  2
Rotatable Bonds  3
TPSA  49.69
RO5 Violation  0