Drug Information

Drug ID:  NPD5005
Drug Name:  
Molecular Formula:  C22H23NO7
Canonical SMILES:  COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1
Standard InCHI:  InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
Standard InCHIKey:  AKNNEGZIBPJZJG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5005

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 NPC119818
High Similarity 1.0 NPC202771
High Similarity 1.0 NPC2173
High Similarity 1.0 NPC328700
High Similarity 0.9777 NPC70290
High Similarity 0.9777 NPC14622
High Similarity 0.9777 NPC46744
High Similarity 0.9777 NPC124302
High Similarity 0.9777 NPC215098
High Similarity 0.9777 NPC73020
High Similarity 0.9669 NPC120671
High Similarity 0.9669 NPC314100
High Similarity 0.9669 NPC226652
High Similarity 0.9669 NPC72788
High Similarity 0.9071 NPC226708
High Similarity 0.884 NPC27887
High Similarity 0.8802 NPC80472
High Similarity 0.8723 NPC125924
High Similarity 0.867 NPC469816
High Similarity 0.867 NPC469815
High Similarity 0.8656 NPC141440
High Similarity 0.8656 NPC208890
High Similarity 0.8646 NPC286135
High Similarity 0.8624 NPC477258
High Similarity 0.8602 NPC477259
High Similarity 0.8602 NPC169387
Intermediate Similarity 0.8466 NPC63152
Intermediate Similarity 0.8457 NPC166979
Intermediate Similarity 0.8306 NPC75958
Intermediate Similarity 0.8291 NPC46990
Intermediate Similarity 0.829 NPC24228
Intermediate Similarity 0.8254 NPC18306
Intermediate Similarity 0.8242 NPC474858
Intermediate Similarity 0.8238 NPC33256
Intermediate Similarity 0.8235 NPC244554
Intermediate Similarity 0.8226 NPC222524
Intermediate Similarity 0.8216 NPC329992
Intermediate Similarity 0.8207 NPC474708
Intermediate Similarity 0.8201 NPC83511
Intermediate Similarity 0.8201 NPC116007
Intermediate Similarity 0.8172 NPC308267
Intermediate Similarity 0.8152 NPC475845
Intermediate Similarity 0.8144 NPC470646
Intermediate Similarity 0.8135 NPC94499
Intermediate Similarity 0.8128 NPC35680
Intermediate Similarity 0.8128 NPC474470
Intermediate Similarity 0.8112 NPC207239
Intermediate Similarity 0.8105 NPC474746
Intermediate Similarity 0.8105 NPC475981
Intermediate Similarity 0.8098 NPC474324
Intermediate Similarity 0.8098 NPC57812
Intermediate Similarity 0.8066 NPC301897
Intermediate Similarity 0.8065 NPC303581
Intermediate Similarity 0.8065 NPC67978
Intermediate Similarity 0.8061 NPC83019
Intermediate Similarity 0.8021 NPC230098
Intermediate Similarity 0.8021 NPC2314
Intermediate Similarity 0.801 NPC204580
Intermediate Similarity 0.8 NPC473562
Intermediate Similarity 0.7979 NPC237579
Intermediate Similarity 0.7969 NPC9867
Intermediate Similarity 0.7968 NPC65403
Intermediate Similarity 0.7957 NPC86469
Intermediate Similarity 0.7947 NPC474745
Intermediate Similarity 0.7923 NPC26353
Intermediate Similarity 0.7895 NPC329816
Intermediate Similarity 0.7895 NPC474325
Intermediate Similarity 0.7892 NPC180306
Intermediate Similarity 0.7892 NPC247972
Intermediate Similarity 0.7884 NPC304675
Intermediate Similarity 0.7872 NPC470739
Intermediate Similarity 0.7872 NPC225597
Intermediate Similarity 0.7872 NPC19520
Intermediate Similarity 0.7872 NPC149090
Intermediate Similarity 0.7872 NPC477640
Intermediate Similarity 0.7865 NPC73492
Intermediate Similarity 0.7865 NPC299990
Intermediate Similarity 0.7861 NPC82533
Intermediate Similarity 0.7861 NPC158148
Intermediate Similarity 0.7861 NPC290759
Intermediate Similarity 0.7861 NPC266176
Intermediate Similarity 0.7857 NPC234392
Intermediate Similarity 0.7857 NPC31311
Intermediate Similarity 0.7842 NPC237044
Intermediate Similarity 0.7835 NPC214116
Intermediate Similarity 0.7835 NPC162694
Intermediate Similarity 0.7822 NPC268077
Intermediate Similarity 0.7819 NPC474475
Intermediate Similarity 0.7806 NPC473716
Intermediate Similarity 0.7806 NPC475597
Intermediate Similarity 0.7804 NPC315914
Intermediate Similarity 0.7802 NPC41178
Intermediate Similarity 0.7802 NPC138487
Intermediate Similarity 0.7802 NPC216459
Intermediate Similarity 0.7801 NPC148693
Intermediate Similarity 0.7801 NPC121400
Intermediate Similarity 0.7801 NPC118633
Intermediate Similarity 0.7801 NPC294790
Intermediate Similarity 0.7799 NPC195120
Intermediate Similarity 0.7799 NPC87560
Intermediate Similarity 0.7772 NPC329640
Intermediate Similarity 0.7772 NPC207971
Intermediate Similarity 0.7766 NPC58766
Intermediate Similarity 0.7766 NPC475686
Intermediate Similarity 0.7765 NPC37144
Intermediate Similarity 0.7765 NPC59907
Intermediate Similarity 0.7765 NPC475959
Intermediate Similarity 0.776 NPC146288
Intermediate Similarity 0.7749 NPC241704
Intermediate Similarity 0.7742 NPC218614
Intermediate Similarity 0.7742 NPC78944
Intermediate Similarity 0.7732 NPC156576
Intermediate Similarity 0.7727 NPC304837
Intermediate Similarity 0.7727 NPC476258
Intermediate Similarity 0.7725 NPC157983
Intermediate Similarity 0.7725 NPC118154
Intermediate Similarity 0.772 NPC32413
Intermediate Similarity 0.772 NPC474506
Intermediate Similarity 0.7713 NPC210918
Intermediate Similarity 0.7713 NPC247389
Intermediate Similarity 0.7711 NPC474427
Intermediate Similarity 0.7708 NPC15919
Intermediate Similarity 0.7705 NPC78733
Intermediate Similarity 0.7701 NPC191352
Intermediate Similarity 0.7701 NPC258322
Intermediate Similarity 0.7701 NPC231198
Intermediate Similarity 0.7696 NPC187678
Intermediate Similarity 0.7696 NPC475768
Intermediate Similarity 0.7692 NPC233029
Intermediate Similarity 0.7692 NPC210148
Intermediate Similarity 0.7688 NPC153631
Intermediate Similarity 0.7684 NPC227683
Intermediate Similarity 0.768 NPC248642
Intermediate Similarity 0.768 NPC102760
Intermediate Similarity 0.7668 NPC220961
Intermediate Similarity 0.7668 NPC258695
Intermediate Similarity 0.7668 NPC32154
Intermediate Similarity 0.7668 NPC470879
Intermediate Similarity 0.7667 NPC478046
Intermediate Similarity 0.7667 NPC180210
Intermediate Similarity 0.7667 NPC328856
Intermediate Similarity 0.7667 NPC314914
Intermediate Similarity 0.7667 NPC321226
Intermediate Similarity 0.7667 NPC478047
Intermediate Similarity 0.7665 NPC281581
Intermediate Similarity 0.766 NPC219341
Intermediate Similarity 0.766 NPC476432
Intermediate Similarity 0.766 NPC24264
Intermediate Similarity 0.7658 NPC113455
Intermediate Similarity 0.765 NPC475713
Intermediate Similarity 0.765 NPC474432
Intermediate Similarity 0.7632 NPC311991
Intermediate Similarity 0.763 NPC284236
Intermediate Similarity 0.763 NPC316368
Intermediate Similarity 0.7626 NPC319549
Intermediate Similarity 0.7619 NPC38964
Intermediate Similarity 0.7619 NPC252960
Intermediate Similarity 0.7619 NPC478048
Intermediate Similarity 0.7619 NPC284842
Intermediate Similarity 0.7619 NPC100566
Intermediate Similarity 0.7617 NPC327005
Intermediate Similarity 0.7617 NPC23219
Intermediate Similarity 0.7615 NPC476429
Intermediate Similarity 0.7606 NPC15212
Intermediate Similarity 0.7606 NPC302527
Intermediate Similarity 0.7606 NPC167546
Intermediate Similarity 0.7606 NPC16805
Intermediate Similarity 0.7606 NPC225774
Intermediate Similarity 0.7596 NPC148898
Intermediate Similarity 0.7594 NPC474043
Intermediate Similarity 0.7588 NPC24260
Intermediate Similarity 0.7588 NPC117717
Intermediate Similarity 0.7582 NPC223125
Intermediate Similarity 0.7581 NPC239113
Intermediate Similarity 0.7581 NPC155063
Intermediate Similarity 0.7581 NPC477080
Intermediate Similarity 0.7581 NPC115123
Intermediate Similarity 0.7579 NPC83198
Intermediate Similarity 0.7579 NPC204908
Intermediate Similarity 0.7577 NPC126284
Intermediate Similarity 0.7577 NPC267408
Intermediate Similarity 0.7576 NPC470642
Intermediate Similarity 0.7576 NPC82763
Intermediate Similarity 0.7574 NPC267414
Intermediate Similarity 0.7568 NPC348849
Intermediate Similarity 0.7568 NPC178195
Intermediate Similarity 0.7566 NPC61141
Intermediate Similarity 0.7566 NPC13916
Intermediate Similarity 0.7566 NPC264850
Intermediate Similarity 0.7566 NPC329717
Intermediate Similarity 0.7565 NPC112575
Intermediate Similarity 0.7563 NPC474009
Intermediate Similarity 0.7562 NPC66909
Intermediate Similarity 0.7559 NPC170101
Intermediate Similarity 0.7556 NPC120239
Intermediate Similarity 0.7554 NPC473732
Intermediate Similarity 0.7554 NPC104353
Intermediate Similarity 0.7553 NPC320104
Intermediate Similarity 0.7552 NPC232386
Intermediate Similarity 0.7552 NPC152680

Drug Structure

External Identifiers

TTD   DNAP001674
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4544
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  413.15
ALogP  -0.2673
MLogP  3
XLogP  2.133
HDA  3
HBD  0
Rotatable Bonds  8
TPSA  75.69
RO5 Violation  0