Drug Information

Drug ID:  NPD6234
Drug Name:  BN-58705
Molecular Formula:  C25H26O9
Canonical SMILES:  CCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)O
Standard InCHI:  InChI=1S/C25H26O9/c1-4-5-20(26)34-24-14-9-17-16(32-11-33-17)8-13(14)21(22-15(24)10-31-25(22)28)12-6-18(29-2)23(27)19(7-12)30-3/h6-9,15,21-22,24,27H,4-5,10-11H2,1-3H3/t15-,21+,22-,24-/m0/s1
Standard InCHIKey:  IZICVMOVTLJVDP-ANCALKEFSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6234

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 0.9934 NPC91634
High Similarity 0.9934 NPC268718
High Similarity 0.9934 NPC150943
High Similarity 0.9801 NPC163527
High Similarity 0.9801 NPC181168
High Similarity 0.9801 NPC115281
High Similarity 0.974 NPC116759
High Similarity 0.974 NPC14294
High Similarity 0.9735 NPC32373
High Similarity 0.9735 NPC237946
High Similarity 0.9733 NPC103197
High Similarity 0.9733 NPC30009
High Similarity 0.9671 NPC19947
High Similarity 0.9671 NPC207584
High Similarity 0.9554 NPC185498
High Similarity 0.9545 NPC119910
High Similarity 0.9536 NPC245948
High Similarity 0.9536 NPC65591
High Similarity 0.9536 NPC178574
High Similarity 0.9533 NPC13985
High Similarity 0.9533 NPC210642
High Similarity 0.9484 NPC152424
High Similarity 0.9484 NPC100465
High Similarity 0.9484 NPC288149
High Similarity 0.9434 NPC179240
High Similarity 0.9419 NPC96593
High Similarity 0.94 NPC174512
High Similarity 0.94 NPC668
High Similarity 0.94 NPC477695
High Similarity 0.94 NPC474965
High Similarity 0.94 NPC293757
High Similarity 0.9359 NPC115624
High Similarity 0.9346 NPC136757
High Similarity 0.9346 NPC273578
High Similarity 0.9342 NPC477699
High Similarity 0.9338 NPC24425
High Similarity 0.9338 NPC149505
High Similarity 0.9304 NPC222531
High Similarity 0.9276 NPC477700
High Similarity 0.9272 NPC145569
High Similarity 0.9272 NPC216223
High Similarity 0.9267 NPC304687
High Similarity 0.9267 NPC104024
High Similarity 0.9267 NPC65574
High Similarity 0.9267 NPC80230
High Similarity 0.9267 NPC101755
High Similarity 0.925 NPC117911
High Similarity 0.9245 NPC306475
High Similarity 0.9161 NPC238834
High Similarity 0.915 NPC32079
High Similarity 0.9145 NPC177476
High Similarity 0.9145 NPC262455
High Similarity 0.9145 NPC125570
High Similarity 0.9133 NPC477702
High Similarity 0.9125 NPC174734
High Similarity 0.9125 NPC474042
High Similarity 0.9091 NPC56184
High Similarity 0.9073 NPC212890
High Similarity 0.9032 NPC474606
High Similarity 0.9026 NPC475756
High Similarity 0.9026 NPC303519
High Similarity 0.902 NPC477698
High Similarity 0.9 NPC477697
High Similarity 0.9 NPC470811
High Similarity 0.9 NPC477696
High Similarity 0.897 NPC196771
High Similarity 0.8968 NPC476434
High Similarity 0.8968 NPC471154
High Similarity 0.8951 NPC311912
High Similarity 0.8933 NPC151423
High Similarity 0.8933 NPC40237
High Similarity 0.891 NPC473236
High Similarity 0.8903 NPC164082
High Similarity 0.8896 NPC88557
High Similarity 0.8874 NPC106920
High Similarity 0.8874 NPC273657
High Similarity 0.8861 NPC478055
High Similarity 0.8854 NPC348849
High Similarity 0.8854 NPC178195
High Similarity 0.8839 NPC473989
High Similarity 0.8834 NPC79322
High Similarity 0.8831 NPC304821
High Similarity 0.8831 NPC40654
High Similarity 0.8831 NPC262804
High Similarity 0.882 NPC116838
High Similarity 0.882 NPC22130
High Similarity 0.8816 NPC27159
High Similarity 0.8816 NPC92693
High Similarity 0.8816 NPC218841
High Similarity 0.8816 NPC475000
High Similarity 0.8808 NPC287124
High Similarity 0.8808 NPC176586
High Similarity 0.8808 NPC210354
High Similarity 0.8808 NPC191231
High Similarity 0.88 NPC177868
High Similarity 0.8797 NPC476065
High Similarity 0.879 NPC115466
High Similarity 0.879 NPC61604
High Similarity 0.879 NPC245615
High Similarity 0.879 NPC299706
High Similarity 0.8758 NPC223185
High Similarity 0.875 NPC474288
High Similarity 0.875 NPC185071
High Similarity 0.875 NPC474043
High Similarity 0.875 NPC230531
High Similarity 0.875 NPC215400
High Similarity 0.875 NPC12728
High Similarity 0.8742 NPC166137
High Similarity 0.8742 NPC29599
High Similarity 0.8742 NPC282291
High Similarity 0.8734 NPC198461
High Similarity 0.8734 NPC312763
High Similarity 0.872 NPC167231
High Similarity 0.872 NPC215802
High Similarity 0.8718 NPC469707
High Similarity 0.8718 NPC145979
High Similarity 0.8718 NPC9933
High Similarity 0.8718 NPC185955
High Similarity 0.8718 NPC225815
High Similarity 0.8718 NPC214326
High Similarity 0.8718 NPC260781
High Similarity 0.8718 NPC218041
High Similarity 0.8718 NPC469706
High Similarity 0.8718 NPC182368
High Similarity 0.871 NPC325720
High Similarity 0.871 NPC316676
High Similarity 0.8704 NPC76687
High Similarity 0.8701 NPC154971
High Similarity 0.8701 NPC3982
High Similarity 0.8701 NPC193779
High Similarity 0.8701 NPC252286
High Similarity 0.8701 NPC33832
High Similarity 0.8696 NPC470637
High Similarity 0.8696 NPC474770
High Similarity 0.8693 NPC166884
High Similarity 0.8693 NPC177644
High Similarity 0.8693 NPC191158
High Similarity 0.8693 NPC477701
High Similarity 0.8693 NPC141569
High Similarity 0.8688 NPC475592
High Similarity 0.8684 NPC52664
High Similarity 0.8679 NPC234730
High Similarity 0.8679 NPC38699
High Similarity 0.8675 NPC471181
High Similarity 0.8675 NPC178737
High Similarity 0.8659 NPC83049
High Similarity 0.8659 NPC118162
High Similarity 0.8659 NPC320471
High Similarity 0.8645 NPC116019
High Similarity 0.8642 NPC209411
High Similarity 0.8642 NPC239890
High Similarity 0.8642 NPC191352
High Similarity 0.8642 NPC258322
High Similarity 0.8627 NPC255566
High Similarity 0.8627 NPC298317
High Similarity 0.8625 NPC29727
High Similarity 0.8625 NPC163635
High Similarity 0.8618 NPC100675
High Similarity 0.8616 NPC473425
High Similarity 0.8614 NPC91043
High Similarity 0.86 NPC11453
High Similarity 0.8599 NPC158635
High Similarity 0.8599 NPC229882
High Similarity 0.859 NPC130449
High Similarity 0.859 NPC248132
High Similarity 0.8589 NPC198796
High Similarity 0.8581 NPC321696
High Similarity 0.8581 NPC321958
High Similarity 0.8571 NPC469438
High Similarity 0.8571 NPC473046
High Similarity 0.8571 NPC73467
High Similarity 0.8571 NPC118385
High Similarity 0.8571 NPC87883
High Similarity 0.8571 NPC121661
High Similarity 0.8571 NPC472712
High Similarity 0.8571 NPC143328
High Similarity 0.8571 NPC187774
High Similarity 0.8571 NPC472713
High Similarity 0.8571 NPC193377
High Similarity 0.8563 NPC474075
High Similarity 0.8563 NPC471921
High Similarity 0.8563 NPC312006
High Similarity 0.8563 NPC292712
High Similarity 0.8563 NPC20114
High Similarity 0.8563 NPC471920
High Similarity 0.8563 NPC114550
High Similarity 0.8563 NPC471922
High Similarity 0.8563 NPC129930
High Similarity 0.8562 NPC186316
High Similarity 0.8553 NPC308739
High Similarity 0.8553 NPC297271
High Similarity 0.8553 NPC126405
High Similarity 0.8553 NPC16791
High Similarity 0.8553 NPC24562
High Similarity 0.8553 NPC217708
High Similarity 0.8553 NPC53669
High Similarity 0.8553 NPC77237
High Similarity 0.8544 NPC224472
High Similarity 0.8543 NPC474039
High Similarity 0.8537 NPC469475

Drug Structure

External Identifiers

TTD   DIB004867
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  470.16
ALogP  -1.7418
MLogP  3.22
XLogP  2.302
HDA  4
HBD  1
Rotatable Bonds  11
TPSA  109.75
RO5 Violation  0