Drug Information

Drug ID:  NPD2534
Drug Name:  
Molecular Formula:  C17H20O6
Canonical SMILES:  COc1c(C/C=C(/CCC(=O)[O-])C)c(O)c2c(c1C)COC2=O
Standard InCHI:  InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+
Standard InCHIKey:  HPNSFSBZBAHARI-RUDMXATFSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2534

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 NPC75694
High Similarity 0.9857 NPC137296
High Similarity 0.9857 NPC8817
High Similarity 0.9786 NPC470357
High Similarity 0.9379 NPC119929
High Similarity 0.9375 NPC470359
High Similarity 0.9291 NPC90411
High Similarity 0.9252 NPC271681
High Similarity 0.922 NPC165172
High Similarity 0.9161 NPC472006
High Similarity 0.9161 NPC51106
High Similarity 0.9155 NPC1704
High Similarity 0.9155 NPC67650
High Similarity 0.9149 NPC275356
High Similarity 0.9139 NPC470358
High Similarity 0.9122 NPC273483
High Similarity 0.9116 NPC179178
High Similarity 0.9103 NPC225173
High Similarity 0.9103 NPC163846
High Similarity 0.9103 NPC107625
High Similarity 0.906 NPC477669
High Similarity 0.9054 NPC200773
High Similarity 0.9054 NPC240768
High Similarity 0.9048 NPC233267
High Similarity 0.9048 NPC291049
High Similarity 0.9041 NPC166583
High Similarity 0.9041 NPC53362
High Similarity 0.9041 NPC125801
High Similarity 0.9028 NPC159721
High Similarity 0.9007 NPC135837
High Similarity 0.8993 NPC175978
High Similarity 0.898 NPC2569
High Similarity 0.898 NPC105415
High Similarity 0.898 NPC37139
High Similarity 0.898 NPC172329
High Similarity 0.8966 NPC151607
High Similarity 0.8966 NPC42540
High Similarity 0.8958 NPC474385
High Similarity 0.8954 NPC117985
High Similarity 0.894 NPC146211
High Similarity 0.894 NPC477674
High Similarity 0.8936 NPC158481
High Similarity 0.8936 NPC472599
High Similarity 0.8933 NPC472799
High Similarity 0.8926 NPC477673
High Similarity 0.8926 NPC477672
High Similarity 0.8926 NPC133856
High Similarity 0.8919 NPC198927
High Similarity 0.8913 NPC296158
High Similarity 0.8897 NPC469542
High Similarity 0.8897 NPC472344
High Similarity 0.8897 NPC471731
High Similarity 0.8889 NPC475730
High Similarity 0.8889 NPC37530
High Similarity 0.8889 NPC143050
High Similarity 0.8882 NPC263483
High Similarity 0.8874 NPC79998
High Similarity 0.8874 NPC89625
High Similarity 0.8874 NPC149618
High Similarity 0.8873 NPC70380
High Similarity 0.8873 NPC194579
High Similarity 0.8867 NPC217447
High Similarity 0.8865 NPC180905
High Similarity 0.8865 NPC182496
High Similarity 0.8859 NPC469670
High Similarity 0.8859 NPC158866
High Similarity 0.8859 NPC469619
High Similarity 0.8859 NPC150928
High Similarity 0.8844 NPC472033
High Similarity 0.8844 NPC260946
High Similarity 0.8836 NPC210425
High Similarity 0.8836 NPC86373
High Similarity 0.8836 NPC280404
High Similarity 0.8836 NPC277426
High Similarity 0.8836 NPC470932
High Similarity 0.8828 NPC471733
High Similarity 0.8828 NPC250755
High Similarity 0.8828 NPC469579
High Similarity 0.8819 NPC187690
High Similarity 0.8819 NPC99441
High Similarity 0.8819 NPC472600
High Similarity 0.8819 NPC472601
High Similarity 0.8816 NPC180924
High Similarity 0.8816 NPC150227
High Similarity 0.8811 NPC212693
High Similarity 0.8811 NPC94248
High Similarity 0.8811 NPC191835
High Similarity 0.8803 NPC156967
High Similarity 0.88 NPC70016
High Similarity 0.88 NPC215921
High Similarity 0.8784 NPC472036
High Similarity 0.8776 NPC472034
High Similarity 0.8776 NPC134621
High Similarity 0.8776 NPC473692
High Similarity 0.8767 NPC112829
High Similarity 0.8767 NPC84266
High Similarity 0.8767 NPC294432
High Similarity 0.8767 NPC470556
High Similarity 0.8766 NPC313368
High Similarity 0.8766 NPC470810
High Similarity 0.8759 NPC472604
High Similarity 0.8759 NPC472603
High Similarity 0.8759 NPC472605
High Similarity 0.8758 NPC96342
High Similarity 0.8758 NPC84935
High Similarity 0.8758 NPC212967
High Similarity 0.8758 NPC190020
High Similarity 0.8758 NPC77679
High Similarity 0.8758 NPC246647
High Similarity 0.8758 NPC164110
High Similarity 0.875 NPC16286
High Similarity 0.875 NPC477671
High Similarity 0.875 NPC477687
High Similarity 0.875 NPC199926
High Similarity 0.8742 NPC40356
High Similarity 0.8742 NPC154683
High Similarity 0.8741 NPC245058
High Similarity 0.8733 NPC470568
High Similarity 0.8733 NPC202595
High Similarity 0.8733 NPC96501
High Similarity 0.8733 NPC147735
High Similarity 0.8723 NPC153783
High Similarity 0.8716 NPC237208
High Similarity 0.8707 NPC96216
High Similarity 0.8707 NPC307895
High Similarity 0.8707 NPC471305
High Similarity 0.8707 NPC184738
High Similarity 0.8707 NPC66404
High Similarity 0.8707 NPC33653
High Similarity 0.8707 NPC470553
High Similarity 0.8707 NPC184702
High Similarity 0.8707 NPC474939
High Similarity 0.8707 NPC470909
High Similarity 0.8707 NPC95123
High Similarity 0.8701 NPC470339
High Similarity 0.8699 NPC182255
High Similarity 0.8699 NPC94076
High Similarity 0.8699 NPC297985
High Similarity 0.8699 NPC74397
High Similarity 0.8693 NPC477675
High Similarity 0.8693 NPC197751
High Similarity 0.8693 NPC472050
High Similarity 0.8681 NPC478200
High Similarity 0.8681 NPC472602
High Similarity 0.8681 NPC33144
High Similarity 0.8679 NPC477572
High Similarity 0.8679 NPC17219
High Similarity 0.8679 NPC477573
High Similarity 0.8679 NPC477571
High Similarity 0.8675 NPC470569
High Similarity 0.8675 NPC72958
High Similarity 0.8675 NPC478148
High Similarity 0.8675 NPC232645
High Similarity 0.8675 NPC149526
High Similarity 0.8675 NPC474417
High Similarity 0.8671 NPC50455
High Similarity 0.8667 NPC237440
High Similarity 0.8667 NPC288036
High Similarity 0.8667 NPC97028
High Similarity 0.8667 NPC65589
High Similarity 0.8667 NPC100985
High Similarity 0.8667 NPC158338
High Similarity 0.8667 NPC97029
High Similarity 0.8667 NPC270160
High Similarity 0.8662 NPC475645
High Similarity 0.8658 NPC245584
High Similarity 0.8658 NPC118027
High Similarity 0.8658 NPC56433
High Similarity 0.8658 NPC471734
High Similarity 0.8658 NPC34802
High Similarity 0.8658 NPC126767
High Similarity 0.8658 NPC210320
High Similarity 0.8658 NPC190648
High Similarity 0.8658 NPC312929
High Similarity 0.8658 NPC289042
High Similarity 0.8649 NPC133060
High Similarity 0.8649 NPC312789
High Similarity 0.8649 NPC83272
High Similarity 0.8649 NPC470554
High Similarity 0.8649 NPC118059
High Similarity 0.8649 NPC288910
High Similarity 0.8649 NPC29577
High Similarity 0.8645 NPC47623
High Similarity 0.8645 NPC472055
High Similarity 0.8639 NPC472610
High Similarity 0.863 NPC149533
High Similarity 0.863 NPC307990
High Similarity 0.863 NPC82920
High Similarity 0.863 NPC53649
High Similarity 0.863 NPC289660
High Similarity 0.863 NPC478217
High Similarity 0.863 NPC164697
High Similarity 0.863 NPC16455
High Similarity 0.863 NPC158634
High Similarity 0.863 NPC313123
High Similarity 0.8627 NPC99381
High Similarity 0.8627 NPC16082
High Similarity 0.8627 NPC148938
High Similarity 0.8627 NPC82592
High Similarity 0.8621 NPC139634

Drug Structure

External Identifiers

TTD   DIB006868
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  319.12
ALogP  0.4654
MLogP  2.67
XLogP  1.24
HDA  4
HBD  1
Rotatable Bonds  11
TPSA  95.89
RO5 Violation  0