Drug Information

Drug ID:  NPD6031
Drug Name:  
Molecular Formula:  C24H31NO4
Canonical SMILES:  CCOc1cc(ccc1OCC)/C=C1/NCCc2c1cc(OCC)c(c2)OCC
Standard InCHI:  InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13+
Standard InCHIKey:  OMFNSKIUKYOYRG-DEDYPNTBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6031

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 0.8944 NPC253429
High Similarity 0.8929 NPC160692
High Similarity 0.8919 NPC207824
High Similarity 0.8919 NPC60538
High Similarity 0.8889 NPC213206
High Similarity 0.8889 NPC474915
High Similarity 0.8889 NPC328750
High Similarity 0.8889 NPC188163
High Similarity 0.8819 NPC314682
High Similarity 0.88 NPC76213
High Similarity 0.88 NPC277669
High Similarity 0.8774 NPC475393
High Similarity 0.8684 NPC2295
High Similarity 0.8684 NPC477564
High Similarity 0.8639 NPC136860
High Similarity 0.8639 NPC128019
High Similarity 0.8639 NPC476567
High Similarity 0.8627 NPC80129
High Similarity 0.8627 NPC187022
High Similarity 0.8582 NPC160193
High Similarity 0.8571 NPC203784
High Similarity 0.8571 NPC126519
High Similarity 0.8571 NPC170503
High Similarity 0.8533 NPC106295
High Similarity 0.8533 NPC210437
High Similarity 0.8533 NPC51957
High Similarity 0.8533 NPC476144
High Similarity 0.8533 NPC16107
High Similarity 0.8523 NPC185838
High Similarity 0.8506 NPC93593
Intermediate Similarity 0.8477 NPC475959
Intermediate Similarity 0.8477 NPC428
Intermediate Similarity 0.8477 NPC476571
Intermediate Similarity 0.8477 NPC7467
Intermediate Similarity 0.8477 NPC24233
Intermediate Similarity 0.8477 NPC147390
Intermediate Similarity 0.8477 NPC246587
Intermediate Similarity 0.8477 NPC135538
Intermediate Similarity 0.8456 NPC294249
Intermediate Similarity 0.8452 NPC25084
Intermediate Similarity 0.8452 NPC247639
Intermediate Similarity 0.8447 NPC475215
Intermediate Similarity 0.8447 NPC108434
Intermediate Similarity 0.844 NPC172403
Intermediate Similarity 0.8411 NPC476151
Intermediate Similarity 0.8411 NPC321505
Intermediate Similarity 0.8411 NPC179825
Intermediate Similarity 0.8411 NPC191376
Intermediate Similarity 0.84 NPC130926
Intermediate Similarity 0.8301 NPC477565
Intermediate Similarity 0.8301 NPC103379
Intermediate Similarity 0.8286 NPC217277
Intermediate Similarity 0.8258 NPC476580
Intermediate Similarity 0.825 NPC121275
Intermediate Similarity 0.825 NPC284183
Intermediate Similarity 0.825 NPC4138
Intermediate Similarity 0.8247 NPC151895
Intermediate Similarity 0.8247 NPC220858
Intermediate Similarity 0.8247 NPC88249
Intermediate Similarity 0.8247 NPC192768
Intermediate Similarity 0.8247 NPC97221
Intermediate Similarity 0.8214 NPC298486
Intermediate Similarity 0.8199 NPC81247
Intermediate Similarity 0.8199 NPC304659
Intermediate Similarity 0.8199 NPC35627
Intermediate Similarity 0.8199 NPC86144
Intermediate Similarity 0.8199 NPC476573
Intermediate Similarity 0.8194 NPC81733
Intermediate Similarity 0.8194 NPC476568
Intermediate Similarity 0.8194 NPC326316
Intermediate Similarity 0.8193 NPC243454
Intermediate Similarity 0.8193 NPC475479
Intermediate Similarity 0.8182 NPC92541
Intermediate Similarity 0.8182 NPC219162
Intermediate Similarity 0.8153 NPC193949
Intermediate Similarity 0.8153 NPC127674
Intermediate Similarity 0.8153 NPC39701
Intermediate Similarity 0.8153 NPC172765
Intermediate Similarity 0.8153 NPC54379
Intermediate Similarity 0.8153 NPC207757
Intermediate Similarity 0.8153 NPC278799
Intermediate Similarity 0.8153 NPC189266
Intermediate Similarity 0.8153 NPC184026
Intermediate Similarity 0.8153 NPC2413
Intermediate Similarity 0.8153 NPC41178
Intermediate Similarity 0.8153 NPC276588
Intermediate Similarity 0.8153 NPC204828
Intermediate Similarity 0.8153 NPC138487
Intermediate Similarity 0.8153 NPC216459
Intermediate Similarity 0.8153 NPC5238
Intermediate Similarity 0.8153 NPC249797
Intermediate Similarity 0.8153 NPC110416
Intermediate Similarity 0.8153 NPC469817
Intermediate Similarity 0.8153 NPC295691
Intermediate Similarity 0.8148 NPC204947
Intermediate Similarity 0.8144 NPC239584
Intermediate Similarity 0.8141 NPC210148
Intermediate Similarity 0.8141 NPC233029
Intermediate Similarity 0.8133 NPC323204
Intermediate Similarity 0.8129 NPC13397
Intermediate Similarity 0.8129 NPC274026
Intermediate Similarity 0.8117 NPC130941
Intermediate Similarity 0.8108 NPC7018
Intermediate Similarity 0.8108 NPC131204
Intermediate Similarity 0.8108 NPC301050
Intermediate Similarity 0.8101 NPC146288
Intermediate Similarity 0.8101 NPC57512
Intermediate Similarity 0.8086 NPC256012
Intermediate Similarity 0.8086 NPC268503
Intermediate Similarity 0.8086 NPC317272
Intermediate Similarity 0.8086 NPC240841
Intermediate Similarity 0.8086 NPC42549
Intermediate Similarity 0.8086 NPC250846
Intermediate Similarity 0.8077 NPC476579
Intermediate Similarity 0.8075 NPC124433
Intermediate Similarity 0.8075 NPC189470
Intermediate Similarity 0.8075 NPC293871
Intermediate Similarity 0.8067 NPC323123
Intermediate Similarity 0.8061 NPC66341
Intermediate Similarity 0.8061 NPC4669
Intermediate Similarity 0.8061 NPC477020
Intermediate Similarity 0.8061 NPC192135
Intermediate Similarity 0.8052 NPC95075
Intermediate Similarity 0.8052 NPC253883
Intermediate Similarity 0.8052 NPC90844
Intermediate Similarity 0.8052 NPC144863
Intermediate Similarity 0.805 NPC476572
Intermediate Similarity 0.8049 NPC69712
Intermediate Similarity 0.8049 NPC109925
Intermediate Similarity 0.8049 NPC477562
Intermediate Similarity 0.8049 NPC26240
Intermediate Similarity 0.8049 NPC6152
Intermediate Similarity 0.8041 NPC11147
Intermediate Similarity 0.8038 NPC99659
Intermediate Similarity 0.8038 NPC325871
Intermediate Similarity 0.8025 NPC82285
Intermediate Similarity 0.8025 NPC148898
Intermediate Similarity 0.8025 NPC133011
Intermediate Similarity 0.8025 NPC39103
Intermediate Similarity 0.8025 NPC2770
Intermediate Similarity 0.8 NPC477080
Intermediate Similarity 0.8 NPC170170
Intermediate Similarity 0.8 NPC219233
Intermediate Similarity 0.8 NPC211468
Intermediate Similarity 0.7988 NPC204908
Intermediate Similarity 0.7988 NPC83198
Intermediate Similarity 0.7987 NPC31311
Intermediate Similarity 0.7987 NPC234392
Intermediate Similarity 0.7987 NPC180756
Intermediate Similarity 0.7987 NPC323443
Intermediate Similarity 0.7963 NPC233650
Intermediate Similarity 0.7925 NPC244112
Intermediate Similarity 0.7925 NPC78733
Intermediate Similarity 0.7919 NPC475754
Intermediate Similarity 0.7914 NPC134858
Intermediate Similarity 0.7911 NPC114124
Intermediate Similarity 0.7901 NPC24954
Intermediate Similarity 0.7892 NPC76682
Intermediate Similarity 0.7892 NPC317145
Intermediate Similarity 0.7892 NPC63646
Intermediate Similarity 0.7892 NPC115284
Intermediate Similarity 0.7892 NPC317439
Intermediate Similarity 0.7892 NPC198498
Intermediate Similarity 0.7892 NPC276890
Intermediate Similarity 0.7892 NPC10908
Intermediate Similarity 0.7892 NPC227060
Intermediate Similarity 0.7888 NPC111485
Intermediate Similarity 0.7888 NPC92191
Intermediate Similarity 0.7888 NPC216816
Intermediate Similarity 0.7888 NPC59028
Intermediate Similarity 0.7875 NPC147091
Intermediate Similarity 0.787 NPC267408
Intermediate Similarity 0.787 NPC474507
Intermediate Similarity 0.7861 NPC48490
Intermediate Similarity 0.7861 NPC175890
Intermediate Similarity 0.7861 NPC274661
Intermediate Similarity 0.7861 NPC82457
Intermediate Similarity 0.7861 NPC281581
Intermediate Similarity 0.7861 NPC11296
Intermediate Similarity 0.7844 NPC41376
Intermediate Similarity 0.7844 NPC12424
Intermediate Similarity 0.7844 NPC152680
Intermediate Similarity 0.7844 NPC232386
Intermediate Similarity 0.7844 NPC129518
Intermediate Similarity 0.7844 NPC190783
Intermediate Similarity 0.7844 NPC251580
Intermediate Similarity 0.784 NPC306902
Intermediate Similarity 0.784 NPC166014
Intermediate Similarity 0.784 NPC477559
Intermediate Similarity 0.784 NPC27410
Intermediate Similarity 0.784 NPC266753
Intermediate Similarity 0.784 NPC232924
Intermediate Similarity 0.784 NPC160298
Intermediate Similarity 0.7838 NPC118419
Intermediate Similarity 0.7831 NPC152212
Intermediate Similarity 0.7826 NPC129603
Intermediate Similarity 0.7824 NPC32413
Intermediate Similarity 0.7824 NPC474506
Intermediate Similarity 0.7818 NPC210140
Intermediate Similarity 0.7818 NPC150879

Drug Structure

External Identifiers

TTD   DIB000827
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  397.23
ALogP  0.6622
MLogP  3.55
XLogP  5.083
HDA  1
HBD  1
Rotatable Bonds  13
TPSA  48.95
RO5 Violation  1