Drug Information

Drug ID:  NPD4907
Drug Name:  
Molecular Formula:  C22H20O4
Canonical SMILES:  Oc1ccc(cc1)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O
Standard InCHI:  InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1
Standard InCHIKey:  QVCAATSEPLQVBX-FPOVZHCZSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4907

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 0.9677 NPC38664
High Similarity 0.9677 NPC53986
High Similarity 0.9603 NPC293203
High Similarity 0.9603 NPC244888
High Similarity 0.9603 NPC164804
High Similarity 0.9603 NPC118683
High Similarity 0.9603 NPC68205
High Similarity 0.9603 NPC211413
High Similarity 0.96 NPC93962
High Similarity 0.9535 NPC471522
High Similarity 0.9516 NPC26879
High Similarity 0.9516 NPC50315
High Similarity 0.9516 NPC283049
High Similarity 0.9516 NPC230479
High Similarity 0.9462 NPC470308
High Similarity 0.9462 NPC470307
High Similarity 0.9453 NPC77196
High Similarity 0.9449 NPC196765
High Similarity 0.9449 NPC207892
High Similarity 0.9449 NPC476166
High Similarity 0.9449 NPC164574
High Similarity 0.9449 NPC268917
High Similarity 0.9449 NPC129106
High Similarity 0.9449 NPC129784
High Similarity 0.9449 NPC12875
High Similarity 0.9449 NPC206224
High Similarity 0.9449 NPC300875
High Similarity 0.9449 NPC228369
High Similarity 0.9449 NPC280653
High Similarity 0.9449 NPC236014
High Similarity 0.9449 NPC17343
High Similarity 0.9449 NPC150011
High Similarity 0.9449 NPC118114
High Similarity 0.9435 NPC188022
High Similarity 0.9435 NPC103420
High Similarity 0.9435 NPC285040
High Similarity 0.9435 NPC17809
High Similarity 0.9435 NPC102540
High Similarity 0.938 NPC473107
High Similarity 0.938 NPC476616
High Similarity 0.938 NPC223008
High Similarity 0.938 NPC476617
High Similarity 0.938 NPC97834
High Similarity 0.938 NPC476615
High Similarity 0.938 NPC115335
High Similarity 0.938 NPC296915
High Similarity 0.938 NPC225696
High Similarity 0.938 NPC198154
High Similarity 0.9375 NPC13005
High Similarity 0.937 NPC470225
High Similarity 0.937 NPC27187
High Similarity 0.9365 NPC274717
High Similarity 0.936 NPC276212
High Similarity 0.9355 NPC106914
High Similarity 0.9355 NPC86502
High Similarity 0.9355 NPC134195
High Similarity 0.9355 NPC197351
High Similarity 0.9355 NPC246648
High Similarity 0.9308 NPC125579
High Similarity 0.9302 NPC92805
High Similarity 0.9297 NPC271945
High Similarity 0.9297 NPC181497
High Similarity 0.9291 NPC134360
High Similarity 0.9286 NPC149796
High Similarity 0.9274 NPC76465
High Similarity 0.9274 NPC38761
High Similarity 0.9268 NPC193364
High Similarity 0.9268 NPC54972
High Similarity 0.9213 NPC39064
High Similarity 0.9213 NPC47283
High Similarity 0.9194 NPC36016
High Similarity 0.9194 NPC100099
High Similarity 0.9154 NPC85435
High Similarity 0.9147 NPC103799
High Similarity 0.9104 NPC277331
High Similarity 0.9104 NPC100482
High Similarity 0.9098 NPC475836
High Similarity 0.9091 NPC20829
High Similarity 0.9091 NPC18189
High Similarity 0.9091 NPC262585
High Similarity 0.9084 NPC124085
High Similarity 0.9084 NPC117048
High Similarity 0.907 NPC254000
High Similarity 0.9055 NPC262573
High Similarity 0.9055 NPC471215
High Similarity 0.9044 NPC475492
High Similarity 0.9023 NPC474687
High Similarity 0.9015 NPC11727
High Similarity 0.9015 NPC15109
High Similarity 0.9008 NPC469610
High Similarity 0.9 NPC282508
High Similarity 0.9 NPC162801
High Similarity 0.9 NPC472590
High Similarity 0.9 NPC8899
High Similarity 0.8992 NPC471519
High Similarity 0.8992 NPC96719
High Similarity 0.8992 NPC222108
High Similarity 0.8992 NPC471518
High Similarity 0.8984 NPC473134
High Similarity 0.8978 NPC101255
High Similarity 0.8978 NPC43716
High Similarity 0.8978 NPC475719
High Similarity 0.8976 NPC113495
High Similarity 0.8963 NPC5155
High Similarity 0.896 NPC476633
High Similarity 0.8955 NPC70682
High Similarity 0.8955 NPC260741
High Similarity 0.8952 NPC258979
High Similarity 0.8952 NPC93398
High Similarity 0.8952 NPC8283
High Similarity 0.8947 NPC141717
High Similarity 0.8947 NPC3049
High Similarity 0.8943 NPC131118
High Similarity 0.8931 NPC469611
High Similarity 0.8915 NPC222572
High Similarity 0.8915 NPC87224
High Similarity 0.8898 NPC159132
High Similarity 0.8898 NPC294156
High Similarity 0.8898 NPC256015
High Similarity 0.8897 NPC475891
High Similarity 0.8897 NPC2613
High Similarity 0.8897 NPC204347
High Similarity 0.8897 NPC59841
High Similarity 0.8889 NPC150026
High Similarity 0.8872 NPC473413
High Similarity 0.8871 NPC172253
High Similarity 0.8871 NPC295259
High Similarity 0.8871 NPC59561
High Similarity 0.8855 NPC471517
High Similarity 0.8855 NPC473309
High Similarity 0.8828 NPC81641
High Similarity 0.8824 NPC178054
High Similarity 0.8824 NPC35216
High Similarity 0.8815 NPC32630
High Similarity 0.8806 NPC270456
High Similarity 0.8806 NPC162659
High Similarity 0.8806 NPC248727
High Similarity 0.8806 NPC173660
High Similarity 0.8806 NPC265433
High Similarity 0.8797 NPC317380
High Similarity 0.8797 NPC131950
High Similarity 0.879 NPC74821
High Similarity 0.878 NPC229147
High Similarity 0.878 NPC85292
High Similarity 0.878 NPC54507
High Similarity 0.8777 NPC102280
High Similarity 0.8777 NPC155564
High Similarity 0.8777 NPC248053
High Similarity 0.8769 NPC215300
High Similarity 0.8768 NPC473108
High Similarity 0.876 NPC170485
High Similarity 0.875 NPC213607
High Similarity 0.875 NPC182509
High Similarity 0.875 NPC174787
High Similarity 0.875 NPC259519
High Similarity 0.8731 NPC37410
High Similarity 0.8731 NPC195022
High Similarity 0.8731 NPC258780
High Similarity 0.8723 NPC211561
High Similarity 0.8722 NPC177712
High Similarity 0.8722 NPC11060
High Similarity 0.8722 NPC24913
High Similarity 0.8714 NPC263940
High Similarity 0.8714 NPC18185
High Similarity 0.8714 NPC170103
High Similarity 0.8714 NPC82917
High Similarity 0.8714 NPC108811
High Similarity 0.8714 NPC202742
High Similarity 0.8714 NPC262911
High Similarity 0.8714 NPC294558
High Similarity 0.8714 NPC204770
High Similarity 0.8714 NPC236202
High Similarity 0.8714 NPC58190
High Similarity 0.8714 NPC70409
High Similarity 0.8712 NPC160623
High Similarity 0.8705 NPC469557
High Similarity 0.8702 NPC16577
High Similarity 0.8699 NPC185541
High Similarity 0.8699 NPC464
High Similarity 0.8692 NPC53781
High Similarity 0.8692 NPC46978
High Similarity 0.8686 NPC265075
High Similarity 0.8682 NPC278552
High Similarity 0.8682 NPC105031
High Similarity 0.8682 NPC167571
High Similarity 0.8682 NPC207179
High Similarity 0.8676 NPC127218
High Similarity 0.8676 NPC471388
High Similarity 0.8676 NPC319647
High Similarity 0.8676 NPC245207
High Similarity 0.8676 NPC25966
High Similarity 0.8672 NPC474160
High Similarity 0.8667 NPC470802
High Similarity 0.8667 NPC234952
High Similarity 0.8667 NPC133463
High Similarity 0.8667 NPC170328
High Similarity 0.8667 NPC206525
High Similarity 0.8667 NPC472647
High Similarity 0.8667 NPC191462
High Similarity 0.8667 NPC472648

Drug Structure

External Identifiers

TTD   DIB016024
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   68026984
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  348.14
ALogP  -1.189
MLogP  3.44
XLogP  4.279
HDA  0
HBD  3
Rotatable Bonds  6
TPSA  69.92
RO5 Violation  0