Drug Information

Drug ID:  NPD1139
Drug Name:  
Molecular Formula:  C13H21O5P
Canonical SMILES:  CC(c1cccc(c1OCOP(=O)([O-])[O-])C(C)C)C
Standard InCHI:  InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)/p-2
Standard InCHIKey:  QVNNONOFASOXQV-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1139

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 0.8165 NPC24327
Intermediate Similarity 0.8165 NPC12870
Intermediate Similarity 0.7982 NPC473809
Intermediate Similarity 0.7946 NPC30416
Intermediate Similarity 0.7845 NPC199462
Intermediate Similarity 0.783 NPC321956
Intermediate Similarity 0.7798 NPC470161
Intermediate Similarity 0.7778 NPC141003
Intermediate Similarity 0.7778 NPC35344
Intermediate Similarity 0.7759 NPC470723
Intermediate Similarity 0.7748 NPC300166
Intermediate Similarity 0.7736 NPC71853
Intermediate Similarity 0.7692 NPC280760
Intermediate Similarity 0.7692 NPC98372
Intermediate Similarity 0.7647 NPC283169
Intermediate Similarity 0.7642 NPC177844
Intermediate Similarity 0.7642 NPC259134
Intermediate Similarity 0.7642 NPC8002
Intermediate Similarity 0.7642 NPC99886
Intermediate Similarity 0.7636 NPC95755
Intermediate Similarity 0.7632 NPC326801
Intermediate Similarity 0.7623 NPC344161
Intermediate Similarity 0.7607 NPC275627
Intermediate Similarity 0.7589 NPC84325
Intermediate Similarity 0.7583 NPC312105
Intermediate Similarity 0.7568 NPC100870
Intermediate Similarity 0.7565 NPC233320
Intermediate Similarity 0.7544 NPC227255
Intermediate Similarity 0.7544 NPC473855
Intermediate Similarity 0.7523 NPC471581
Intermediate Similarity 0.7521 NPC25648
Intermediate Similarity 0.75 NPC201959
Intermediate Similarity 0.75 NPC80241
Intermediate Similarity 0.75 NPC301641
Intermediate Similarity 0.7479 NPC165106
Intermediate Similarity 0.7478 NPC113457
Intermediate Similarity 0.7456 NPC38079
Intermediate Similarity 0.7456 NPC108875
Intermediate Similarity 0.7436 NPC474272
Intermediate Similarity 0.7419 NPC322569
Intermediate Similarity 0.7402 NPC17348
Intermediate Similarity 0.7391 NPC470393
Intermediate Similarity 0.7377 NPC263754
Intermediate Similarity 0.7377 NPC183154
Intermediate Similarity 0.7373 NPC31279
Intermediate Similarity 0.7368 NPC298224
Intermediate Similarity 0.7364 NPC289769
Intermediate Similarity 0.736 NPC251259
Intermediate Similarity 0.7355 NPC473264
Intermediate Similarity 0.7355 NPC475815
Intermediate Similarity 0.7355 NPC47194
Intermediate Similarity 0.735 NPC75440
Intermediate Similarity 0.7333 NPC90903
Intermediate Similarity 0.7333 NPC109241
Intermediate Similarity 0.7328 NPC1065
Intermediate Similarity 0.7328 NPC326447
Intermediate Similarity 0.7321 NPC77492
Intermediate Similarity 0.7321 NPC175298
Intermediate Similarity 0.7317 NPC131118
Intermediate Similarity 0.7317 NPC63010
Intermediate Similarity 0.7304 NPC292792
Intermediate Similarity 0.7304 NPC109637
Intermediate Similarity 0.7304 NPC283546
Intermediate Similarity 0.7304 NPC38209
Intermediate Similarity 0.7304 NPC241224
Intermediate Similarity 0.7302 NPC473464
Intermediate Similarity 0.7302 NPC150026
Intermediate Similarity 0.7302 NPC476332
Intermediate Similarity 0.7302 NPC152946
Intermediate Similarity 0.7297 NPC8392
Intermediate Similarity 0.7295 NPC9341
Intermediate Similarity 0.7295 NPC81067
Intermediate Similarity 0.7293 NPC90083
Intermediate Similarity 0.7293 NPC170779
Intermediate Similarity 0.7288 NPC471954
Intermediate Similarity 0.7288 NPC75272
Intermediate Similarity 0.7288 NPC127326
Intermediate Similarity 0.7287 NPC177167
Intermediate Similarity 0.7281 NPC51633
Intermediate Similarity 0.7281 NPC307425
Intermediate Similarity 0.728 NPC131868
Intermediate Similarity 0.728 NPC212559
Intermediate Similarity 0.728 NPC129176
Intermediate Similarity 0.7273 NPC161696
Intermediate Similarity 0.7265 NPC186469
Intermediate Similarity 0.7265 NPC194034
Intermediate Similarity 0.7258 NPC20230
Intermediate Similarity 0.7258 NPC98748
Intermediate Similarity 0.7258 NPC38181
Intermediate Similarity 0.7257 NPC128723
Intermediate Similarity 0.7257 NPC471576
Intermediate Similarity 0.7252 NPC473048
Intermediate Similarity 0.7252 NPC325003
Intermediate Similarity 0.7244 NPC249788
Intermediate Similarity 0.7244 NPC472518
Intermediate Similarity 0.7241 NPC475269
Intermediate Similarity 0.7241 NPC238115
Intermediate Similarity 0.7236 NPC238176
Intermediate Similarity 0.7236 NPC187993
Intermediate Similarity 0.7231 NPC223912
Intermediate Similarity 0.7227 NPC231251
Intermediate Similarity 0.7227 NPC2682
Intermediate Similarity 0.7227 NPC475852
Intermediate Similarity 0.7227 NPC303521
Intermediate Similarity 0.7227 NPC88868
Intermediate Similarity 0.7227 NPC25067
Intermediate Similarity 0.7222 NPC476633
Intermediate Similarity 0.7222 NPC475839
Intermediate Similarity 0.7217 NPC192596
Intermediate Similarity 0.7217 NPC179686
Intermediate Similarity 0.7217 NPC305205
Intermediate Similarity 0.7213 NPC473718
Intermediate Similarity 0.7213 NPC808
Intermediate Similarity 0.7209 NPC274356
Intermediate Similarity 0.7203 NPC241549
Intermediate Similarity 0.7203 NPC291837
Intermediate Similarity 0.72 NPC474131
Intermediate Similarity 0.7193 NPC107101
Intermediate Similarity 0.7193 NPC13755
Intermediate Similarity 0.7188 NPC75432
Intermediate Similarity 0.7188 NPC27671
Intermediate Similarity 0.7188 NPC201667
Intermediate Similarity 0.7188 NPC73413
Intermediate Similarity 0.7179 NPC176971
Intermediate Similarity 0.7177 NPC474040
Intermediate Similarity 0.7177 NPC329980
Intermediate Similarity 0.7176 NPC474494
Intermediate Similarity 0.7176 NPC25729
Intermediate Similarity 0.7167 NPC195873
Intermediate Similarity 0.7165 NPC96286
Intermediate Similarity 0.7165 NPC248429
Intermediate Similarity 0.7165 NPC188997
Intermediate Similarity 0.7155 NPC2518
Intermediate Similarity 0.7154 NPC54507
Intermediate Similarity 0.7154 NPC100129
Intermediate Similarity 0.7154 NPC158737
Intermediate Similarity 0.7154 NPC33900
Intermediate Similarity 0.7154 NPC150624
Intermediate Similarity 0.7154 NPC64948
Intermediate Similarity 0.7154 NPC69539
Intermediate Similarity 0.7154 NPC85292
Intermediate Similarity 0.7154 NPC229147
Intermediate Similarity 0.7154 NPC98745
Intermediate Similarity 0.7143 NPC149545
Intermediate Similarity 0.7143 NPC234639
Intermediate Similarity 0.7143 NPC277798
Intermediate Similarity 0.7143 NPC7744
Intermediate Similarity 0.7143 NPC144682
Intermediate Similarity 0.7143 NPC100108
Intermediate Similarity 0.7132 NPC76119
Intermediate Similarity 0.7132 NPC471827
Intermediate Similarity 0.7132 NPC471828
Intermediate Similarity 0.7132 NPC170749
Intermediate Similarity 0.7132 NPC4286
Intermediate Similarity 0.7132 NPC81641
Intermediate Similarity 0.7131 NPC470837
Intermediate Similarity 0.713 NPC310905
Intermediate Similarity 0.713 NPC51015
Intermediate Similarity 0.713 NPC12714
Intermediate Similarity 0.712 NPC172253
Intermediate Similarity 0.712 NPC59561
Intermediate Similarity 0.712 NPC32152
Intermediate Similarity 0.712 NPC51341
Intermediate Similarity 0.7119 NPC151530
Intermediate Similarity 0.7119 NPC251306
Intermediate Similarity 0.7119 NPC157473
Intermediate Similarity 0.7109 NPC109675
Intermediate Similarity 0.7109 NPC261992
Intermediate Similarity 0.7109 NPC273772
Intermediate Similarity 0.7107 NPC228452
Intermediate Similarity 0.7105 NPC252821
Intermediate Similarity 0.7105 NPC122005
Intermediate Similarity 0.7099 NPC226862
Intermediate Similarity 0.7099 NPC158471
Intermediate Similarity 0.7099 NPC57119
Intermediate Similarity 0.7099 NPC53986
Intermediate Similarity 0.7099 NPC165128
Intermediate Similarity 0.7099 NPC38664
Intermediate Similarity 0.7097 NPC69261
Intermediate Similarity 0.7097 NPC50521
Intermediate Similarity 0.7097 NPC244816
Intermediate Similarity 0.7097 NPC221549
Intermediate Similarity 0.7097 NPC33270
Intermediate Similarity 0.7094 NPC128730
Intermediate Similarity 0.7094 NPC473393
Intermediate Similarity 0.7094 NPC288760
Intermediate Similarity 0.7094 NPC139891
Intermediate Similarity 0.7087 NPC168707
Intermediate Similarity 0.7087 NPC48623
Intermediate Similarity 0.7087 NPC226712
Intermediate Similarity 0.7083 NPC137685
Intermediate Similarity 0.7083 NPC106141
Intermediate Similarity 0.7083 NPC168657
Intermediate Similarity 0.7077 NPC213711
Intermediate Similarity 0.7077 NPC40352
Intermediate Similarity 0.7073 NPC185541
Intermediate Similarity 0.7073 NPC464
Intermediate Similarity 0.7063 NPC117780
Intermediate Similarity 0.7063 NPC232316
Intermediate Similarity 0.7063 NPC103916

Drug Structure

External Identifiers

TTD   DNAP001689
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3038497
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  286.10
ALogP  -0.7545
MLogP  2.23
XLogP  3.14
HDA  4
HBD  0
Rotatable Bonds  12
TPSA  91.46
RO5 Violation  0