Drug Information

Drug ID:  NPD4379
Drug Name:  
Molecular Formula:  C21H20O6
Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
Standard InCHI:  InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Standard InCHIKey:  VFLDPWHFBUODDF-FCXRPNKRSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4379

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 NPC160900
High Similarity 1.0 NPC18984
High Similarity 1.0 NPC106659
High Similarity 1.0 NPC229084
High Similarity 0.9741 NPC14007
High Similarity 0.9741 NPC109083
High Similarity 0.9741 NPC224814
High Similarity 0.9741 NPC269843
High Similarity 0.9741 NPC189844
High Similarity 0.9741 NPC60962
High Similarity 0.9583 NPC276014
High Similarity 0.9576 NPC286573
High Similarity 0.9508 NPC304622
High Similarity 0.9504 NPC276466
High Similarity 0.9504 NPC123722
High Similarity 0.9504 NPC5018
High Similarity 0.9504 NPC151167
High Similarity 0.9504 NPC123228
High Similarity 0.9421 NPC84076
High Similarity 0.9421 NPC179777
High Similarity 0.9421 NPC90128
High Similarity 0.9421 NPC303680
High Similarity 0.9407 NPC158949
High Similarity 0.9397 NPC280001
High Similarity 0.9397 NPC185738
High Similarity 0.9262 NPC92207
High Similarity 0.9262 NPC127937
High Similarity 0.9256 NPC246704
High Similarity 0.918 NPC289459
High Similarity 0.918 NPC257589
High Similarity 0.918 NPC53305
High Similarity 0.9174 NPC164778
High Similarity 0.9174 NPC4181
High Similarity 0.9174 NPC242372
High Similarity 0.9174 NPC257976
High Similarity 0.912 NPC66905
High Similarity 0.9113 NPC110313
High Similarity 0.9106 NPC120225
High Similarity 0.9106 NPC213552
High Similarity 0.9098 NPC273686
High Similarity 0.9098 NPC312404
High Similarity 0.9091 NPC114298
High Similarity 0.9016 NPC163083
High Similarity 0.8992 NPC164706
High Similarity 0.8992 NPC137537
High Similarity 0.8992 NPC272471
High Similarity 0.8992 NPC107588
High Similarity 0.8992 NPC470626
High Similarity 0.8992 NPC70744
High Similarity 0.8983 NPC268317
High Similarity 0.8968 NPC172673
High Similarity 0.8966 NPC51698
High Similarity 0.896 NPC478215
High Similarity 0.896 NPC226661
High Similarity 0.8926 NPC204466
High Similarity 0.8908 NPC39793
High Similarity 0.8908 NPC293619
High Similarity 0.8889 NPC83062
High Similarity 0.8871 NPC87113
High Similarity 0.8852 NPC70752
High Similarity 0.8852 NPC201777
High Similarity 0.8843 NPC95614
High Similarity 0.8843 NPC227217
High Similarity 0.8843 NPC56214
High Similarity 0.8843 NPC232316
High Similarity 0.8843 NPC117780
High Similarity 0.8843 NPC165133
High Similarity 0.8843 NPC202474
High Similarity 0.8843 NPC242885
High Similarity 0.8843 NPC2058
High Similarity 0.8828 NPC239302
High Similarity 0.8819 NPC137427
High Similarity 0.8819 NPC244246
High Similarity 0.8819 NPC215941
High Similarity 0.8819 NPC311419
High Similarity 0.8819 NPC65935
High Similarity 0.8819 NPC123196
High Similarity 0.8819 NPC319282
High Similarity 0.8819 NPC275724
High Similarity 0.879 NPC60517
High Similarity 0.879 NPC146886
High Similarity 0.879 NPC20443
High Similarity 0.8788 NPC474784
High Similarity 0.877 NPC207613
High Similarity 0.877 NPC471877
High Similarity 0.876 NPC327410
High Similarity 0.876 NPC310338
High Similarity 0.876 NPC281298
High Similarity 0.876 NPC299406
High Similarity 0.872 NPC3221
High Similarity 0.8712 NPC284409
High Similarity 0.871 NPC238810
High Similarity 0.8707 NPC246358
High Similarity 0.8707 NPC36108
High Similarity 0.8707 NPC233731
High Similarity 0.8707 NPC7097
High Similarity 0.8702 NPC90431
High Similarity 0.8699 NPC184651
High Similarity 0.8699 NPC54872
High Similarity 0.8699 NPC343720
High Similarity 0.8699 NPC262156
High Similarity 0.8699 NPC113865
High Similarity 0.8699 NPC38996
High Similarity 0.8699 NPC470212
High Similarity 0.8699 NPC312675
High Similarity 0.8699 NPC473853
High Similarity 0.8699 NPC160380
High Similarity 0.8699 NPC324571
High Similarity 0.8678 NPC277460
High Similarity 0.8657 NPC472410
High Similarity 0.8655 NPC294941
High Similarity 0.8629 NPC262253
High Similarity 0.8629 NPC71579
High Similarity 0.8629 NPC473411
High Similarity 0.8629 NPC85488
High Similarity 0.8626 NPC477301
High Similarity 0.8595 NPC86947
High Similarity 0.8594 NPC241354
High Similarity 0.8583 NPC32163
High Similarity 0.8583 NPC16651
High Similarity 0.8583 NPC20404
High Similarity 0.8583 NPC293641
High Similarity 0.8583 NPC12022
High Similarity 0.8583 NPC20287
High Similarity 0.8571 NPC67951
High Similarity 0.8571 NPC197832
High Similarity 0.8571 NPC280767
High Similarity 0.856 NPC317769
High Similarity 0.856 NPC306100
High Similarity 0.856 NPC280704
High Similarity 0.856 NPC31344
High Similarity 0.856 NPC471693
High Similarity 0.8559 NPC78918
High Similarity 0.8559 NPC173746
High Similarity 0.8559 NPC8547
High Similarity 0.8559 NPC297657
High Similarity 0.8559 NPC156840
High Similarity 0.8559 NPC139617
High Similarity 0.8559 NPC257124
High Similarity 0.855 NPC119060
High Similarity 0.855 NPC111635
High Similarity 0.855 NPC135127
High Similarity 0.855 NPC237594
High Similarity 0.855 NPC471110
High Similarity 0.855 NPC249791
High Similarity 0.855 NPC476387
High Similarity 0.8548 NPC194416
High Similarity 0.8548 NPC177291
High Similarity 0.8537 NPC474565
High Similarity 0.8537 NPC232084
High Similarity 0.8537 NPC10932
High Similarity 0.8537 NPC61516
High Similarity 0.8537 NPC247364
High Similarity 0.8525 NPC275519
High Similarity 0.8525 NPC212743
High Similarity 0.8516 NPC278308
High Similarity 0.8512 NPC277394
High Similarity 0.8512 NPC19290
High Similarity 0.8512 NPC61062
High Similarity 0.8512 NPC299252
High Similarity 0.8507 NPC288452
High Similarity 0.8507 NPC289690
High Similarity 0.8504 NPC118584
Intermediate Similarity 0.8492 NPC74478
Intermediate Similarity 0.8485 NPC152209
Intermediate Similarity 0.8485 NPC204592
Intermediate Similarity 0.848 NPC256167
Intermediate Similarity 0.8473 NPC36490
Intermediate Similarity 0.8473 NPC475468
Intermediate Similarity 0.8468 NPC470849
Intermediate Similarity 0.8468 NPC470848
Intermediate Similarity 0.8468 NPC166759
Intermediate Similarity 0.8456 NPC169214
Intermediate Similarity 0.8456 NPC229218
Intermediate Similarity 0.8456 NPC192597
Intermediate Similarity 0.8456 NPC141817
Intermediate Similarity 0.8456 NPC176030
Intermediate Similarity 0.8455 NPC24474
Intermediate Similarity 0.8455 NPC141791
Intermediate Similarity 0.8455 NPC311595
Intermediate Similarity 0.8455 NPC37858
Intermediate Similarity 0.8455 NPC263386
Intermediate Similarity 0.8444 NPC82336
Intermediate Similarity 0.8444 NPC78987
Intermediate Similarity 0.8443 NPC164386
Intermediate Similarity 0.8438 NPC117237
Intermediate Similarity 0.8438 NPC203719
Intermediate Similarity 0.8425 NPC271985
Intermediate Similarity 0.8425 NPC116907
Intermediate Similarity 0.8425 NPC300326
Intermediate Similarity 0.8425 NPC228771
Intermediate Similarity 0.8425 NPC58279
Intermediate Similarity 0.8425 NPC193544
Intermediate Similarity 0.8425 NPC221077
Intermediate Similarity 0.8425 NPC298757
Intermediate Similarity 0.8425 NPC148627
Intermediate Similarity 0.8425 NPC265483
Intermediate Similarity 0.8425 NPC17943
Intermediate Similarity 0.8425 NPC266705
Intermediate Similarity 0.8425 NPC57490

Drug Structure

External Identifiers

TTD   DCL001107; DNC006900
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   969516
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  368.13
ALogP  -0.7948
MLogP  3.11
XLogP  2.847
HDA  2
HBD  2
Rotatable Bonds  12
TPSA  93.06
RO5 Violation  0