Drug Information

Drug ID:  NPD6559
Drug Name:  T-1095
Molecular Formula:  C26H28O11
Canonical SMILES:  COC(=O)OC[C@H]1O[C@@H](Oc2cc(C)cc(c2C(=O)CCc2ccc3c(c2)cco3)O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:  InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
Standard InCHIKey:  BXNCIERBDJYIQT-PRDVQWLOSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6559

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 0.9096 NPC178851
High Similarity 0.9018 NPC23817
High Similarity 0.8988 NPC259905
High Similarity 0.8988 NPC473202
High Similarity 0.897 NPC45124
High Similarity 0.897 NPC30655
High Similarity 0.897 NPC74854
High Similarity 0.8953 NPC299149
High Similarity 0.8953 NPC153578
High Similarity 0.8953 NPC114257
High Similarity 0.8953 NPC277710
High Similarity 0.8947 NPC325176
High Similarity 0.8947 NPC475233
High Similarity 0.8941 NPC98776
High Similarity 0.8935 NPC298778
High Similarity 0.8916 NPC216752
High Similarity 0.8909 NPC472320
High Similarity 0.8902 NPC470606
High Similarity 0.8902 NPC43638
High Similarity 0.8896 NPC99233
High Similarity 0.8895 NPC469600
High Similarity 0.8889 NPC68381
High Similarity 0.8882 NPC30432
High Similarity 0.8882 NPC111536
High Similarity 0.8882 NPC76128
High Similarity 0.8882 NPC271385
High Similarity 0.8882 NPC5029
High Similarity 0.8848 NPC470607
High Similarity 0.8848 NPC73511
High Similarity 0.8841 NPC127406
High Similarity 0.8841 NPC149368
High Similarity 0.8841 NPC265480
High Similarity 0.8837 NPC475246
High Similarity 0.8834 NPC122365
High Similarity 0.8834 NPC106625
High Similarity 0.883 NPC213052
High Similarity 0.8824 NPC212748
High Similarity 0.8824 NPC76047
High Similarity 0.8807 NPC73703
High Similarity 0.8802 NPC44947
High Similarity 0.8802 NPC300537
High Similarity 0.8802 NPC127782
High Similarity 0.8802 NPC131745
High Similarity 0.8802 NPC125991
High Similarity 0.8802 NPC93215
High Similarity 0.8802 NPC259834
High Similarity 0.8795 NPC200708
High Similarity 0.8795 NPC306978
High Similarity 0.8793 NPC475161
High Similarity 0.8793 NPC477860
High Similarity 0.8788 NPC161749
High Similarity 0.8788 NPC313163
High Similarity 0.8788 NPC197896
High Similarity 0.8788 NPC258035
High Similarity 0.8788 NPC156457
High Similarity 0.878 NPC470603
High Similarity 0.878 NPC470605
High Similarity 0.878 NPC470604
High Similarity 0.8779 NPC470454
High Similarity 0.8779 NPC474345
High Similarity 0.8779 NPC3718
High Similarity 0.8779 NPC199533
High Similarity 0.8779 NPC63105
High Similarity 0.8779 NPC469601
High Similarity 0.8773 NPC259767
High Similarity 0.8773 NPC259182
High Similarity 0.8773 NPC121001
High Similarity 0.8773 NPC88484
High Similarity 0.8772 NPC235575
High Similarity 0.8765 NPC222455
High Similarity 0.875 NPC183672
High Similarity 0.875 NPC179198
High Similarity 0.875 NPC471286
High Similarity 0.875 NPC257566
High Similarity 0.875 NPC87583
High Similarity 0.875 NPC66087
High Similarity 0.875 NPC124155
High Similarity 0.875 NPC278419
High Similarity 0.8743 NPC47923
High Similarity 0.8743 NPC303913
High Similarity 0.8735 NPC43761
High Similarity 0.8728 NPC46958
High Similarity 0.8727 NPC208152
High Similarity 0.8727 NPC45165
High Similarity 0.8727 NPC170475
High Similarity 0.8727 NPC261866
High Similarity 0.8727 NPC17521
High Similarity 0.8727 NPC78492
High Similarity 0.8727 NPC206378
High Similarity 0.8721 NPC85368
High Similarity 0.872 NPC299435
High Similarity 0.872 NPC260604
High Similarity 0.872 NPC87304
High Similarity 0.872 NPC268950
High Similarity 0.872 NPC108706
High Similarity 0.872 NPC78021
High Similarity 0.872 NPC470331
High Similarity 0.872 NPC211158
High Similarity 0.8713 NPC150767
High Similarity 0.8713 NPC78734
High Similarity 0.8713 NPC131866
High Similarity 0.8713 NPC241874
High Similarity 0.8712 NPC318424
High Similarity 0.8706 NPC477502
High Similarity 0.8706 NPC48640
High Similarity 0.8706 NPC116745
High Similarity 0.8706 NPC229729
High Similarity 0.8706 NPC149244
High Similarity 0.8701 NPC105591
High Similarity 0.8698 NPC165720
High Similarity 0.8698 NPC178281
High Similarity 0.869 NPC278329
High Similarity 0.869 NPC472876
High Similarity 0.869 NPC146837
High Similarity 0.869 NPC190450
High Similarity 0.8683 NPC169
High Similarity 0.8683 NPC220582
High Similarity 0.8683 NPC271479
High Similarity 0.8683 NPC304839
High Similarity 0.8675 NPC6985
High Similarity 0.8675 NPC122809
High Similarity 0.8671 NPC472607
High Similarity 0.8667 NPC72649
High Similarity 0.8667 NPC97052
High Similarity 0.8667 NPC95090
High Similarity 0.8667 NPC27408
High Similarity 0.8667 NPC26195
High Similarity 0.8667 NPC39351
High Similarity 0.8667 NPC169248
High Similarity 0.8663 NPC67134
High Similarity 0.8663 NPC261254
High Similarity 0.8663 NPC157522
High Similarity 0.8663 NPC47140
High Similarity 0.8663 NPC472584
High Similarity 0.8663 NPC256760
High Similarity 0.8659 NPC473996
High Similarity 0.8655 NPC470206
High Similarity 0.8655 NPC229687
High Similarity 0.8655 NPC470207
High Similarity 0.8647 NPC236934
High Similarity 0.8647 NPC70441
High Similarity 0.8647 NPC5778
High Similarity 0.8639 NPC29830
High Similarity 0.8639 NPC19709
High Similarity 0.8639 NPC91288
High Similarity 0.8639 NPC472581
High Similarity 0.8639 NPC88043
High Similarity 0.8639 NPC168822
High Similarity 0.8639 NPC243930
High Similarity 0.8639 NPC88023
High Similarity 0.8639 NPC309025
High Similarity 0.8636 NPC473631
High Similarity 0.8636 NPC473717
High Similarity 0.8636 NPC293227
High Similarity 0.8636 NPC475662
High Similarity 0.8631 NPC477629
High Similarity 0.8631 NPC472994
High Similarity 0.8631 NPC92589
High Similarity 0.8631 NPC210961
High Similarity 0.8631 NPC270675
High Similarity 0.8631 NPC195685
High Similarity 0.8631 NPC14822
High Similarity 0.8631 NPC477628
High Similarity 0.8629 NPC245059
High Similarity 0.8629 NPC212290
High Similarity 0.8629 NPC84494
High Similarity 0.8629 NPC183843
High Similarity 0.8623 NPC308265
High Similarity 0.8623 NPC476350
High Similarity 0.8623 NPC476349
High Similarity 0.8621 NPC312630
High Similarity 0.8621 NPC324220
High Similarity 0.8614 NPC471787
High Similarity 0.8613 NPC172033
High Similarity 0.8613 NPC88560
High Similarity 0.8613 NPC175230
High Similarity 0.8613 NPC208668
High Similarity 0.8613 NPC472993
High Similarity 0.8613 NPC472054
High Similarity 0.8606 NPC185103
High Similarity 0.8606 NPC210003
High Similarity 0.8606 NPC1477
High Similarity 0.8606 NPC143851
High Similarity 0.8606 NPC29763
High Similarity 0.8606 NPC39360
High Similarity 0.8606 NPC83283
High Similarity 0.8606 NPC213608
High Similarity 0.8605 NPC210808
High Similarity 0.8605 NPC199079
High Similarity 0.8605 NPC149011
High Similarity 0.8605 NPC120220
High Similarity 0.8605 NPC105511
High Similarity 0.8605 NPC72249
High Similarity 0.8605 NPC218488
High Similarity 0.8605 NPC204937
High Similarity 0.8605 NPC44558
High Similarity 0.8605 NPC231194
High Similarity 0.8605 NPC51326
High Similarity 0.8598 NPC244577
High Similarity 0.8598 NPC472580

Drug Structure

External Identifiers

TTD   DIB010794
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  516.16
ALogP  -1.3239
MLogP  3.11
XLogP  2.811
HDA  8
HBD  4
Rotatable Bonds  16
TPSA  165.12
RO5 Violation  0