Drug Information

Drug ID:  NPD6232
Drug Name:  TA-7552
Molecular Formula:  C25H26O10
Canonical SMILES:  COc1ccc(cc1OC)c1c(C(=O)OC)c(C(=O)OC)c(c2c1c(OC)c(OC)c(c2)OC)O
Standard InCHI:  InChI=1S/C25H26O10/c1-29-14-9-8-12(10-15(14)30-2)17-18-13(11-16(31-3)22(32-4)23(18)33-5)21(26)20(25(28)35-7)19(17)24(27)34-6/h8-11,26H,1-7H3
Standard InCHIKey:  DTCYXOLBEPGOHV-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6232

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 0.9317 NPC99613
High Similarity 0.9317 NPC49487
High Similarity 0.9255 NPC234331
High Similarity 0.9236 NPC199463
High Similarity 0.9236 NPC37543
High Similarity 0.9236 NPC178976
High Similarity 0.9202 NPC158226
High Similarity 0.9193 NPC29160
High Similarity 0.9182 NPC311740
High Similarity 0.9177 NPC45846
High Similarity 0.9172 NPC77807
High Similarity 0.9172 NPC14561
High Similarity 0.9172 NPC146211
High Similarity 0.9172 NPC5379
High Similarity 0.913 NPC26386
High Similarity 0.9119 NPC84571
High Similarity 0.9108 NPC66508
High Similarity 0.9108 NPC226656
High Similarity 0.9085 NPC163846
High Similarity 0.9085 NPC225173
High Similarity 0.908 NPC163130
High Similarity 0.908 NPC165979
High Similarity 0.9068 NPC474350
High Similarity 0.9062 NPC66288
High Similarity 0.9057 NPC324736
High Similarity 0.9057 NPC315157
High Similarity 0.9045 NPC107109
High Similarity 0.9026 NPC125801
High Similarity 0.9024 NPC124470
High Similarity 0.9024 NPC109827
High Similarity 0.9006 NPC108767
High Similarity 0.9 NPC47623
High Similarity 0.8994 NPC263483
High Similarity 0.8994 NPC35598
High Similarity 0.8994 NPC143328
High Similarity 0.8994 NPC222689
High Similarity 0.8981 NPC312338
High Similarity 0.8981 NPC149889
High Similarity 0.8981 NPC175978
High Similarity 0.8968 NPC172329
High Similarity 0.8968 NPC2569
High Similarity 0.8957 NPC174734
High Similarity 0.8957 NPC474042
High Similarity 0.8957 NPC20216
High Similarity 0.8951 NPC270837
High Similarity 0.8951 NPC197168
High Similarity 0.8951 NPC156082
High Similarity 0.8938 NPC125713
High Similarity 0.8931 NPC54928
High Similarity 0.8931 NPC279605
High Similarity 0.8931 NPC227062
High Similarity 0.8922 NPC196771
High Similarity 0.8917 NPC473201
High Similarity 0.8917 NPC78505
High Similarity 0.8917 NPC302783
High Similarity 0.8916 NPC181523
High Similarity 0.891 NPC329933
High Similarity 0.8909 NPC1827
High Similarity 0.8909 NPC246716
High Similarity 0.8909 NPC17219
High Similarity 0.8903 NPC289042
High Similarity 0.8903 NPC245584
High Similarity 0.8903 NPC118027
High Similarity 0.8903 NPC190648
High Similarity 0.8903 NPC34802
High Similarity 0.8903 NPC312929
High Similarity 0.8903 NPC126767
High Similarity 0.8903 NPC56433
High Similarity 0.8896 NPC471788
High Similarity 0.8896 NPC25361
High Similarity 0.8896 NPC112981
High Similarity 0.8889 NPC144843
High Similarity 0.8889 NPC294965
High Similarity 0.8882 NPC472055
High Similarity 0.8882 NPC472052
High Similarity 0.8882 NPC470342
High Similarity 0.8882 NPC472060
High Similarity 0.8875 NPC217677
High Similarity 0.8875 NPC165977
High Similarity 0.8875 NPC167098
High Similarity 0.8875 NPC296044
High Similarity 0.8868 NPC66029
High Similarity 0.8868 NPC16286
High Similarity 0.8868 NPC38898
High Similarity 0.8861 NPC217447
High Similarity 0.8861 NPC164912
High Similarity 0.8854 NPC294646
High Similarity 0.8854 NPC255641
High Similarity 0.8854 NPC147735
High Similarity 0.8854 NPC205766
High Similarity 0.8854 NPC119929
High Similarity 0.8854 NPC470568
High Similarity 0.8854 NPC290954
High Similarity 0.8848 NPC26568
High Similarity 0.8848 NPC117911
High Similarity 0.8841 NPC477835
High Similarity 0.8839 NPC138978
High Similarity 0.8834 NPC236132
High Similarity 0.8834 NPC477689
High Similarity 0.8834 NPC300984
High Similarity 0.8827 NPC474187
High Similarity 0.8824 NPC250755
High Similarity 0.882 NPC245891
High Similarity 0.882 NPC104876
High Similarity 0.882 NPC470339
High Similarity 0.8812 NPC109765
High Similarity 0.8805 NPC93552
High Similarity 0.8805 NPC475895
High Similarity 0.8797 NPC470569
High Similarity 0.8797 NPC133856
High Similarity 0.8797 NPC70320
High Similarity 0.8797 NPC118427
High Similarity 0.8795 NPC20543
High Similarity 0.8795 NPC239440
High Similarity 0.8795 NPC10576
High Similarity 0.879 NPC291049
High Similarity 0.879 NPC233267
High Similarity 0.8788 NPC292788
High Similarity 0.8788 NPC272485
High Similarity 0.8788 NPC471180
High Similarity 0.8788 NPC76647
High Similarity 0.878 NPC191930
High Similarity 0.8779 NPC105591
High Similarity 0.8773 NPC229632
High Similarity 0.8773 NPC22130
High Similarity 0.8773 NPC116838
High Similarity 0.8766 NPC84266
High Similarity 0.8765 NPC228785
High Similarity 0.8765 NPC56085
High Similarity 0.8765 NPC474287
High Similarity 0.8765 NPC14353
High Similarity 0.8765 NPC36217
High Similarity 0.8765 NPC475886
High Similarity 0.8765 NPC299436
High Similarity 0.8758 NPC136674
High Similarity 0.8758 NPC202495
High Similarity 0.8757 NPC207467
High Similarity 0.875 NPC16082
High Similarity 0.875 NPC20541
High Similarity 0.875 NPC139350
High Similarity 0.875 NPC82592
High Similarity 0.875 NPC289147
High Similarity 0.8743 NPC473113
High Similarity 0.8743 NPC477836
High Similarity 0.8743 NPC471181
High Similarity 0.8743 NPC4200
High Similarity 0.8742 NPC474993
High Similarity 0.8742 NPC199773
High Similarity 0.8742 NPC137125
High Similarity 0.8742 NPC273483
High Similarity 0.8742 NPC3744
High Similarity 0.8742 NPC40356
High Similarity 0.8742 NPC295646
High Similarity 0.8742 NPC154683
High Similarity 0.8735 NPC188079
High Similarity 0.8734 NPC472279
High Similarity 0.8727 NPC272502
High Similarity 0.8727 NPC37870
High Similarity 0.8727 NPC43319
High Similarity 0.8727 NPC30027
High Similarity 0.8726 NPC476058
High Similarity 0.8726 NPC105415
High Similarity 0.872 NPC101769
High Similarity 0.872 NPC249181
High Similarity 0.872 NPC220313
High Similarity 0.8718 NPC25844
High Similarity 0.8712 NPC61010
High Similarity 0.8712 NPC475883
High Similarity 0.8712 NPC303565
High Similarity 0.8712 NPC278052
High Similarity 0.8712 NPC87431
High Similarity 0.8712 NPC474186
High Similarity 0.8712 NPC40491
High Similarity 0.8712 NPC474351
High Similarity 0.871 NPC19896
High Similarity 0.8706 NPC473785
High Similarity 0.8706 NPC113446
High Similarity 0.8706 NPC212290
High Similarity 0.8704 NPC85121
High Similarity 0.8704 NPC100123
High Similarity 0.8704 NPC235448
High Similarity 0.8701 NPC182255
High Similarity 0.8701 NPC94076
High Similarity 0.8698 NPC216307
High Similarity 0.8696 NPC470762
High Similarity 0.8696 NPC474167
High Similarity 0.8696 NPC197751
High Similarity 0.8696 NPC150227
High Similarity 0.8693 NPC165172
High Similarity 0.869 NPC65885
High Similarity 0.869 NPC472054
High Similarity 0.8688 NPC281477
High Similarity 0.8688 NPC329844
High Similarity 0.8688 NPC208806
High Similarity 0.8679 NPC215921
High Similarity 0.8679 NPC474414
High Similarity 0.8679 NPC256406
High Similarity 0.8679 NPC204350
High Similarity 0.8679 NPC262623
High Similarity 0.8679 NPC75377

Drug Structure

External Identifiers

TTD   DIB012750
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  486.15
ALogP  -0.6969
MLogP  3.11
XLogP  2.708
HDA  4
HBD  1
Rotatable Bonds  18
TPSA  118.98
RO5 Violation  0