Drug Information

Drug ID:  NPD7862
Drug Name:  
Molecular Formula:  C34H34N2O9
Canonical SMILES:  CCCCn1ncc(c1c1ccc(cc1OCc1ccccc1C(=O)O)OC)/C=C(/C(=O)O)Cc1cc2OCOc2cc1OC
Standard InCHI:  InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
Standard InCHIKey:  MCHCGWZNXSZKJY-OEAKJJBVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7862

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
Intermediate Similarity 0.7804 NPC129897
Intermediate Similarity 0.7778 NPC183537
Intermediate Similarity 0.7671 NPC119134
Intermediate Similarity 0.7656 NPC318068
Intermediate Similarity 0.7649 NPC124313
Intermediate Similarity 0.7638 NPC77878
Intermediate Similarity 0.757 NPC84164
Intermediate Similarity 0.757 NPC207283
Intermediate Similarity 0.7549 NPC107123
Intermediate Similarity 0.749 NPC476999
Intermediate Similarity 0.748 NPC476995
Intermediate Similarity 0.746 NPC210296
Intermediate Similarity 0.741 NPC189903
Intermediate Similarity 0.741 NPC182907
Intermediate Similarity 0.7402 NPC15406
Intermediate Similarity 0.7393 NPC134637
Intermediate Similarity 0.7371 NPC108342
Intermediate Similarity 0.7331 NPC90875
Intermediate Similarity 0.7321 NPC88923
Intermediate Similarity 0.7321 NPC100734
Intermediate Similarity 0.7321 NPC315634
Intermediate Similarity 0.7309 NPC476998
Intermediate Similarity 0.7309 NPC476996
Intermediate Similarity 0.73 NPC191489
Intermediate Similarity 0.7291 NPC22481
Intermediate Similarity 0.728 NPC201508
Intermediate Similarity 0.7269 NPC476997
Intermediate Similarity 0.7269 NPC476994
Intermediate Similarity 0.7262 NPC253675
Intermediate Similarity 0.7251 NPC233334
Intermediate Similarity 0.7244 NPC166722
Intermediate Similarity 0.7222 NPC96584
Intermediate Similarity 0.7222 NPC255800
Intermediate Similarity 0.7214 NPC85879
Intermediate Similarity 0.7214 NPC53255
Intermediate Similarity 0.7195 NPC54066
Intermediate Similarity 0.7186 NPC13603
Intermediate Similarity 0.7184 NPC473822
Intermediate Similarity 0.7171 NPC284141
Intermediate Similarity 0.7171 NPC278525
Intermediate Similarity 0.7171 NPC24019
Intermediate Similarity 0.717 NPC473833
Intermediate Similarity 0.7148 NPC475301
Intermediate Similarity 0.7148 NPC326930
Intermediate Similarity 0.7148 NPC101312
Intermediate Similarity 0.7132 NPC284685
Intermediate Similarity 0.7131 NPC146976
Intermediate Similarity 0.7121 NPC217554
Intermediate Similarity 0.7116 NPC328928
Intermediate Similarity 0.7116 NPC471978
Intermediate Similarity 0.7115 NPC1608
Intermediate Similarity 0.71 NPC471979
Intermediate Similarity 0.7099 NPC302807
Intermediate Similarity 0.709 NPC236668
Intermediate Similarity 0.7068 NPC118121
Intermediate Similarity 0.7057 NPC120513
Intermediate Similarity 0.7056 NPC174049
Intermediate Similarity 0.705 NPC324619
Intermediate Similarity 0.705 NPC475315
Intermediate Similarity 0.7045 NPC471015
Intermediate Similarity 0.7043 NPC11408
Intermediate Similarity 0.7038 NPC148896
Intermediate Similarity 0.7038 NPC180668
Intermediate Similarity 0.7038 NPC471013
Intermediate Similarity 0.7037 NPC470042
Intermediate Similarity 0.7019 NPC478045
Intermediate Similarity 0.7016 NPC46451
Intermediate Similarity 0.7011 NPC475533
Remote Similarity 0.6996 NPC317567
Remote Similarity 0.6996 NPC10904
Remote Similarity 0.6992 NPC235076
Remote Similarity 0.6992 NPC472589
Remote Similarity 0.698 NPC296482
Remote Similarity 0.698 NPC202768
Remote Similarity 0.698 NPC53069
Remote Similarity 0.698 NPC171409
Remote Similarity 0.698 NPC96405
Remote Similarity 0.6976 NPC100079
Remote Similarity 0.6976 NPC23614
Remote Similarity 0.6932 NPC210434
Remote Similarity 0.6929 NPC246381
Remote Similarity 0.6923 NPC49672
Remote Similarity 0.692 NPC469439
Remote Similarity 0.6917 NPC472588
Remote Similarity 0.6908 NPC204446
Remote Similarity 0.69 NPC132385
Remote Similarity 0.6894 NPC270515
Remote Similarity 0.689 NPC328186
Remote Similarity 0.689 NPC228377
Remote Similarity 0.689 NPC122968
Remote Similarity 0.689 NPC477787
Remote Similarity 0.6885 NPC168922
Remote Similarity 0.688 NPC148409
Remote Similarity 0.6875 NPC316841
Remote Similarity 0.6868 NPC203373
Remote Similarity 0.6865 NPC122463
Remote Similarity 0.6852 NPC89549
Remote Similarity 0.685 NPC473506
Remote Similarity 0.684 NPC82056
Remote Similarity 0.6838 NPC57797
Remote Similarity 0.6838 NPC18306
Remote Similarity 0.6838 NPC250807
Remote Similarity 0.6831 NPC268077
Remote Similarity 0.683 NPC173250
Remote Similarity 0.6829 NPC188420
Remote Similarity 0.6827 NPC38964
Remote Similarity 0.6824 NPC87152
Remote Similarity 0.6824 NPC476110
Remote Similarity 0.6824 NPC5674
Remote Similarity 0.6824 NPC475631
Remote Similarity 0.6824 NPC475600
Remote Similarity 0.682 NPC253482
Remote Similarity 0.6818 NPC119818
Remote Similarity 0.6818 NPC202771
Remote Similarity 0.6818 NPC328700
Remote Similarity 0.6818 NPC2173
Remote Similarity 0.6815 NPC271215
Remote Similarity 0.6815 NPC149471
Remote Similarity 0.6811 NPC473850
Remote Similarity 0.6809 NPC227033
Remote Similarity 0.6809 NPC475596
Remote Similarity 0.6809 NPC475303
Remote Similarity 0.6809 NPC292416
Remote Similarity 0.6809 NPC473689
Remote Similarity 0.6806 NPC475648
Remote Similarity 0.6806 NPC208364
Remote Similarity 0.6806 NPC116701
Remote Similarity 0.6803 NPC475768
Remote Similarity 0.6803 NPC80472
Remote Similarity 0.6801 NPC209981
Remote Similarity 0.6798 NPC477788
Remote Similarity 0.6797 NPC475644
Remote Similarity 0.6797 NPC471977
Remote Similarity 0.6797 NPC471190
Remote Similarity 0.6797 NPC470486
Remote Similarity 0.6797 NPC470847
Remote Similarity 0.6795 NPC327769
Remote Similarity 0.6795 NPC475406
Remote Similarity 0.6794 NPC99891
Remote Similarity 0.679 NPC207971
Remote Similarity 0.6783 NPC320324
Remote Similarity 0.6783 NPC319880
Remote Similarity 0.6783 NPC30456
Remote Similarity 0.6783 NPC471004
Remote Similarity 0.6783 NPC244839
Remote Similarity 0.6777 NPC31930
Remote Similarity 0.6776 NPC135549
Remote Similarity 0.6776 NPC313189
Remote Similarity 0.6776 NPC193238
Remote Similarity 0.6774 NPC112206
Remote Similarity 0.6774 NPC202605
Remote Similarity 0.6772 NPC322482
Remote Similarity 0.6772 NPC76565
Remote Similarity 0.677 NPC469792
Remote Similarity 0.6769 NPC327904
Remote Similarity 0.6769 NPC38959
Remote Similarity 0.6765 NPC282346
Remote Similarity 0.6761 NPC470020
Remote Similarity 0.6758 NPC146824
Remote Similarity 0.6757 NPC237702
Remote Similarity 0.6756 NPC476258
Remote Similarity 0.6756 NPC304837
Remote Similarity 0.6753 NPC472436
Remote Similarity 0.6751 NPC470642
Remote Similarity 0.6746 NPC301368
Remote Similarity 0.6746 NPC84815
Remote Similarity 0.6745 NPC475137
Remote Similarity 0.6745 NPC475498
Remote Similarity 0.6745 NPC475624
Remote Similarity 0.6745 NPC328154
Remote Similarity 0.6742 NPC188400
Remote Similarity 0.6737 NPC474009
Remote Similarity 0.6736 NPC234197
Remote Similarity 0.6736 NPC477019
Remote Similarity 0.6732 NPC475362
Remote Similarity 0.6732 NPC127026
Remote Similarity 0.6732 NPC470846
Remote Similarity 0.6732 NPC127720
Remote Similarity 0.6731 NPC35208
Remote Similarity 0.6723 NPC226708
Remote Similarity 0.6721 NPC46990
Remote Similarity 0.672 NPC290227
Remote Similarity 0.6717 NPC78609
Remote Similarity 0.6715 NPC473639
Remote Similarity 0.6707 NPC251160
Remote Similarity 0.6706 NPC471980
Remote Similarity 0.6703 NPC215837
Remote Similarity 0.6694 NPC36229
Remote Similarity 0.6694 NPC16452
Remote Similarity 0.6694 NPC476581
Remote Similarity 0.6694 NPC290689
Remote Similarity 0.6693 NPC240684
Remote Similarity 0.6693 NPC211920
Remote Similarity 0.668 NPC474594
Remote Similarity 0.668 NPC150698
Remote Similarity 0.668 NPC96801
Remote Similarity 0.6667 NPC9482
Remote Similarity 0.6667 NPC246658
Remote Similarity 0.6667 NPC161801
Remote Similarity 0.6667 NPC471016

Drug Structure

External Identifiers

TTD   DIB005827
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311425
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  614.23
ALogP  -0.7999
MLogP  3.99
XLogP  5.665
HDA  6
HBD  2
Rotatable Bonds  19
TPSA  138.57
RO5 Violation  2