Drug Information

Drug ID:  NPD6799
Drug Name:  
Molecular Formula:  C27H30O6
Canonical SMILES:  OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(cc1)OCC=C(C)C
Standard InCHI:  InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
Standard InCHIKey:  GFWRVVCDTLRWPK-KPKJPENVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6799

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 0.9247 NPC295650
High Similarity 0.9241 NPC477941
High Similarity 0.9161 NPC470216
High Similarity 0.9143 NPC188879
High Similarity 0.9103 NPC472918
High Similarity 0.9103 NPC129650
High Similarity 0.9085 NPC474037
High Similarity 0.9078 NPC124269
High Similarity 0.9078 NPC276905
High Similarity 0.9071 NPC61546
High Similarity 0.9071 NPC240593
High Similarity 0.9071 NPC72452
High Similarity 0.9065 NPC125269
High Similarity 0.906 NPC473241
High Similarity 0.9034 NPC153758
High Similarity 0.9034 NPC229190
High Similarity 0.9021 NPC262094
High Similarity 0.9021 NPC136840
High Similarity 0.9021 NPC90582
High Similarity 0.9014 NPC230902
High Similarity 0.9014 NPC136095
High Similarity 0.8986 NPC471229
High Similarity 0.8973 NPC122828
High Similarity 0.8973 NPC211466
High Similarity 0.8973 NPC40086
High Similarity 0.8973 NPC176869
High Similarity 0.8973 NPC44721
High Similarity 0.8973 NPC3779
High Similarity 0.8973 NPC476182
High Similarity 0.8951 NPC146679
High Similarity 0.8951 NPC184536
High Similarity 0.8951 NPC103342
High Similarity 0.8951 NPC230285
High Similarity 0.8951 NPC269652
High Similarity 0.8951 NPC103904
High Similarity 0.8951 NPC281207
High Similarity 0.8951 NPC59951
High Similarity 0.8944 NPC99333
High Similarity 0.8944 NPC280284
High Similarity 0.8944 NPC188947
High Similarity 0.8936 NPC254741
High Similarity 0.8926 NPC171651
High Similarity 0.8926 NPC243171
High Similarity 0.8926 NPC35567
High Similarity 0.8921 NPC473655
High Similarity 0.8921 NPC101294
High Similarity 0.8919 NPC267117
High Similarity 0.8912 NPC211811
High Similarity 0.8905 NPC211120
High Similarity 0.8904 NPC148011
High Similarity 0.8904 NPC1940
High Similarity 0.8889 NPC216496
High Similarity 0.8889 NPC259957
High Similarity 0.8889 NPC159579
High Similarity 0.8889 NPC48093
High Similarity 0.8889 NPC85707
High Similarity 0.8889 NPC112418
High Similarity 0.8889 NPC150023
High Similarity 0.8889 NPC129217
High Similarity 0.8889 NPC224530
High Similarity 0.8882 NPC104677
High Similarity 0.8881 NPC241838
High Similarity 0.8881 NPC143799
High Similarity 0.8881 NPC152042
High Similarity 0.8873 NPC275055
High Similarity 0.8873 NPC290291
High Similarity 0.8873 NPC103001
High Similarity 0.8873 NPC254841
High Similarity 0.8873 NPC253616
High Similarity 0.8873 NPC266597
High Similarity 0.8873 NPC250266
High Similarity 0.8867 NPC293286
High Similarity 0.8865 NPC99854
High Similarity 0.8859 NPC474388
High Similarity 0.8859 NPC262039
High Similarity 0.8859 NPC474170
High Similarity 0.8859 NPC254412
High Similarity 0.8859 NPC262038
High Similarity 0.8859 NPC319910
High Similarity 0.8859 NPC278476
High Similarity 0.8859 NPC472535
High Similarity 0.8857 NPC242294
High Similarity 0.8857 NPC263670
High Similarity 0.8857 NPC472365
High Similarity 0.8857 NPC312318
High Similarity 0.8857 NPC337373
High Similarity 0.8857 NPC192304
High Similarity 0.8857 NPC139813
High Similarity 0.8857 NPC188646
High Similarity 0.8857 NPC56031
High Similarity 0.8857 NPC175098
High Similarity 0.8851 NPC277032
High Similarity 0.8849 NPC278556
High Similarity 0.8849 NPC284424
High Similarity 0.8844 NPC299923
High Similarity 0.8844 NPC117463
High Similarity 0.8836 NPC71210
High Similarity 0.8836 NPC4152
High Similarity 0.8836 NPC306607
High Similarity 0.8836 NPC49130
High Similarity 0.8836 NPC208176
High Similarity 0.8836 NPC326506
High Similarity 0.8836 NPC469953
High Similarity 0.8836 NPC142731
High Similarity 0.8836 NPC279417
High Similarity 0.8836 NPC62290
High Similarity 0.8831 NPC471745
High Similarity 0.8831 NPC27942
High Similarity 0.8828 NPC147145
High Similarity 0.8824 NPC471744
High Similarity 0.8819 NPC110228
High Similarity 0.8819 NPC188243
High Similarity 0.8819 NPC129853
High Similarity 0.8819 NPC284550
High Similarity 0.8819 NPC6407
High Similarity 0.8819 NPC76445
High Similarity 0.8816 NPC43638
High Similarity 0.8808 NPC471746
High Similarity 0.8803 NPC268081
High Similarity 0.8803 NPC231772
High Similarity 0.8803 NPC234133
High Similarity 0.8803 NPC240147
High Similarity 0.8803 NPC473887
High Similarity 0.8803 NPC47815
High Similarity 0.8803 NPC29353
High Similarity 0.8803 NPC194281
High Similarity 0.8803 NPC124784
High Similarity 0.8803 NPC127447
High Similarity 0.8803 NPC121243
High Similarity 0.8803 NPC13408
High Similarity 0.88 NPC216035
High Similarity 0.88 NPC217149
High Similarity 0.88 NPC304954
High Similarity 0.88 NPC210597
High Similarity 0.88 NPC138288
High Similarity 0.8794 NPC286336
High Similarity 0.8794 NPC66705
High Similarity 0.8792 NPC177839
High Similarity 0.8792 NPC116822
High Similarity 0.8792 NPC105136
High Similarity 0.8792 NPC472421
High Similarity 0.8786 NPC203817
High Similarity 0.8786 NPC87231
High Similarity 0.8786 NPC129132
High Similarity 0.8786 NPC212631
High Similarity 0.8786 NPC257756
High Similarity 0.8786 NPC205468
High Similarity 0.8784 NPC73411
High Similarity 0.8784 NPC215711
High Similarity 0.8784 NPC261548
High Similarity 0.8776 NPC470458
High Similarity 0.8776 NPC5820
High Similarity 0.8776 NPC178343
High Similarity 0.8776 NPC310259
High Similarity 0.8776 NPC306488
High Similarity 0.8774 NPC121703
High Similarity 0.8767 NPC91560
High Similarity 0.8767 NPC149026
High Similarity 0.8767 NPC158874
High Similarity 0.8767 NPC257097
High Similarity 0.8767 NPC150408
High Similarity 0.8767 NPC39329
High Similarity 0.8767 NPC75049
High Similarity 0.8767 NPC68104
High Similarity 0.8767 NPC169591
High Similarity 0.8767 NPC221432
High Similarity 0.8767 NPC143896
High Similarity 0.8767 NPC310130
High Similarity 0.8767 NPC293201
High Similarity 0.8767 NPC164980
High Similarity 0.8767 NPC175504
High Similarity 0.8766 NPC282169
High Similarity 0.8759 NPC110969
High Similarity 0.8759 NPC3188
High Similarity 0.8759 NPC103362
High Similarity 0.8759 NPC264428
High Similarity 0.8758 NPC43761
High Similarity 0.8758 NPC320283
High Similarity 0.8758 NPC472459
High Similarity 0.8758 NPC111929
High Similarity 0.8758 NPC41121
High Similarity 0.875 NPC329203
High Similarity 0.875 NPC20709
High Similarity 0.875 NPC150648
High Similarity 0.875 NPC274784
High Similarity 0.875 NPC11566
High Similarity 0.875 NPC310135
High Similarity 0.875 NPC265871
High Similarity 0.875 NPC265511
High Similarity 0.875 NPC471500
High Similarity 0.875 NPC127406
High Similarity 0.875 NPC222342
High Similarity 0.875 NPC225153
High Similarity 0.875 NPC140890
High Similarity 0.875 NPC261234
High Similarity 0.8742 NPC236223
High Similarity 0.8742 NPC100134
High Similarity 0.8742 NPC311579
High Similarity 0.8742 NPC179126
High Similarity 0.8742 NPC78326

Drug Structure

External Identifiers

TTD   DNAP001564
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5282219
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  450.20
ALogP  2.329
MLogP  3.77
XLogP  5.676
HDA  3
HBD  1
Rotatable Bonds  17
TPSA  82.06
RO5 Violation  2