Drug Information

Drug ID:  NPD9219
Drug Name:  
Molecular Formula:  C7H14O6
Canonical SMILES:  COC1[C@H](O)[C@@H](O)C([C@@H]([C@H]1O)O)O
Standard InCHI:  InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1
Standard InCHIKey:  DSCFFEYYQKSRSV-MBXCVVGISA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9219

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 NPC207656
High Similarity 1.0 NPC107091
High Similarity 0.9091 NPC88638
High Similarity 0.9024 NPC88278
High Similarity 0.9024 NPC99573
High Similarity 0.9024 NPC111882
High Similarity 0.9024 NPC227707
High Similarity 0.9024 NPC102981
Intermediate Similarity 0.814 NPC266553
Intermediate Similarity 0.7872 NPC314613
Intermediate Similarity 0.7805 NPC293908
Intermediate Similarity 0.7805 NPC66052
Intermediate Similarity 0.7805 NPC192065
Intermediate Similarity 0.7805 NPC86412
Intermediate Similarity 0.7805 NPC325034
Intermediate Similarity 0.7708 NPC14144
Intermediate Similarity 0.7609 NPC70756
Intermediate Similarity 0.7609 NPC320240
Intermediate Similarity 0.7551 NPC61270
Intermediate Similarity 0.7551 NPC299781
Intermediate Similarity 0.7551 NPC42503
Intermediate Similarity 0.7551 NPC325822
Intermediate Similarity 0.7551 NPC157193
Intermediate Similarity 0.7551 NPC282143
Intermediate Similarity 0.75 NPC230789
Intermediate Similarity 0.75 NPC277475
Intermediate Similarity 0.75 NPC252918
Intermediate Similarity 0.75 NPC321087
Intermediate Similarity 0.7292 NPC255377
Intermediate Similarity 0.7292 NPC73906
Intermediate Similarity 0.7292 NPC69445
Intermediate Similarity 0.7292 NPC21209
Intermediate Similarity 0.7292 NPC199857
Intermediate Similarity 0.7292 NPC176017
Intermediate Similarity 0.7292 NPC289758
Intermediate Similarity 0.7292 NPC92246
Intermediate Similarity 0.7292 NPC285364
Intermediate Similarity 0.7292 NPC165846
Intermediate Similarity 0.7273 NPC182903
Intermediate Similarity 0.7273 NPC476209
Intermediate Similarity 0.7255 NPC233726
Intermediate Similarity 0.7255 NPC124963
Intermediate Similarity 0.7255 NPC23134
Intermediate Similarity 0.7234 NPC29721
Intermediate Similarity 0.72 NPC82512
Intermediate Similarity 0.7143 NPC174485
Intermediate Similarity 0.7115 NPC476149
Intermediate Similarity 0.7115 NPC322803
Intermediate Similarity 0.7115 NPC278465
Intermediate Similarity 0.7115 NPC244869
Intermediate Similarity 0.7115 NPC321102
Intermediate Similarity 0.7115 NPC300235
Intermediate Similarity 0.7115 NPC325153
Intermediate Similarity 0.7115 NPC476136
Intermediate Similarity 0.7073 NPC182541
Intermediate Similarity 0.7073 NPC187058
Intermediate Similarity 0.7073 NPC127074
Intermediate Similarity 0.7073 NPC197207
Intermediate Similarity 0.7073 NPC149070
Intermediate Similarity 0.7059 NPC323574
Remote Similarity 0.6923 NPC326533
Remote Similarity 0.6852 NPC303727
Remote Similarity 0.6667 NPC89145
Remote Similarity 0.6667 NPC291502
Remote Similarity 0.6667 NPC246558
Remote Similarity 0.6667 NPC165198
Remote Similarity 0.6667 NPC58629
Remote Similarity 0.6667 NPC134252
Remote Similarity 0.6667 NPC130683
Remote Similarity 0.6667 NPC107914
Remote Similarity 0.6667 NPC86191
Remote Similarity 0.6667 NPC67660
Remote Similarity 0.6667 NPC213159
Remote Similarity 0.6667 NPC112363
Remote Similarity 0.6667 NPC317182
Remote Similarity 0.6667 NPC269166
Remote Similarity 0.6667 NPC242073
Remote Similarity 0.6667 NPC298699
Remote Similarity 0.6667 NPC145112
Remote Similarity 0.6667 NPC323361
Remote Similarity 0.6667 NPC157514
Remote Similarity 0.6613 NPC179823
Remote Similarity 0.6607 NPC148424
Remote Similarity 0.6491 NPC472025
Remote Similarity 0.6491 NPC219040
Remote Similarity 0.64 NPC62014
Remote Similarity 0.6379 NPC320032
Remote Similarity 0.6379 NPC322855
Remote Similarity 0.6364 NPC227267
Remote Similarity 0.6364 NPC317626
Remote Similarity 0.6364 NPC317501
Remote Similarity 0.6364 NPC314821
Remote Similarity 0.6346 NPC318700
Remote Similarity 0.6346 NPC188428
Remote Similarity 0.6341 NPC33415
Remote Similarity 0.6341 NPC325345
Remote Similarity 0.6341 NPC301586
Remote Similarity 0.6327 NPC320189
Remote Similarity 0.6296 NPC329095
Remote Similarity 0.6271 NPC143326
Remote Similarity 0.6182 NPC320043
Remote Similarity 0.6182 NPC103672
Remote Similarity 0.6167 NPC477753
Remote Similarity 0.6167 NPC477755
Remote Similarity 0.6167 NPC477762
Remote Similarity 0.6167 NPC477763
Remote Similarity 0.6167 NPC477750
Remote Similarity 0.6167 NPC472026
Remote Similarity 0.6167 NPC477757
Remote Similarity 0.6167 NPC155457
Remote Similarity 0.6119 NPC477303
Remote Similarity 0.6119 NPC477311
Remote Similarity 0.6102 NPC290179
Remote Similarity 0.6102 NPC34877
Remote Similarity 0.6102 NPC317023
Remote Similarity 0.6098 NPC320326
Remote Similarity 0.6061 NPC321873
Remote Similarity 0.6038 NPC247546
Remote Similarity 0.6038 NPC172086
Remote Similarity 0.6029 NPC477316
Remote Similarity 0.6029 NPC477305
Remote Similarity 0.6029 NPC477312
Remote Similarity 0.6029 NPC477308
Remote Similarity 0.6029 NPC477304
Remote Similarity 0.6029 NPC477313
Remote Similarity 0.6029 NPC477315
Remote Similarity 0.6029 NPC477309
Remote Similarity 0.6029 NPC470151
Remote Similarity 0.5968 NPC277570
Remote Similarity 0.5968 NPC325773
Remote Similarity 0.5942 NPC477306
Remote Similarity 0.5932 NPC220922
Remote Similarity 0.5932 NPC322148
Remote Similarity 0.5873 NPC13143
Remote Similarity 0.5873 NPC31496
Remote Similarity 0.5873 NPC294813
Remote Similarity 0.5873 NPC94897
Remote Similarity 0.5854 NPC560
Remote Similarity 0.5849 NPC8597
Remote Similarity 0.5814 NPC110884
Remote Similarity 0.5806 NPC172622
Remote Similarity 0.5781 NPC147292
Remote Similarity 0.5781 NPC190418
Remote Similarity 0.5781 NPC12040
Remote Similarity 0.5781 NPC471761
Remote Similarity 0.5781 NPC471760
Remote Similarity 0.5781 NPC76881
Remote Similarity 0.5769 NPC240994
Remote Similarity 0.5714 NPC268243
Remote Similarity 0.5714 NPC272307
Remote Similarity 0.5694 NPC477314
Remote Similarity 0.5692 NPC477752
Remote Similarity 0.5692 NPC477756
Remote Similarity 0.5692 NPC477764
Remote Similarity 0.5692 NPC477751
Remote Similarity 0.569 NPC289979
Remote Similarity 0.5686 NPC259982
Remote Similarity 0.5686 NPC313565
Remote Similarity 0.5686 NPC228782
Remote Similarity 0.5667 NPC293692
Remote Similarity 0.5625 NPC476702
Remote Similarity 0.5625 NPC6848
Remote Similarity 0.5614 NPC277878
Remote Similarity 0.561 NPC275462
Remote Similarity 0.561 NPC88887
Remote Similarity 0.561 NPC140389
Remote Similarity 0.561 NPC213764
Remote Similarity 0.561 NPC232554
Remote Similarity 0.5606 NPC53879
Remote Similarity 0.5606 NPC57788
Remote Similarity 0.5606 NPC477754
Remote Similarity 0.5606 NPC477758
Remote Similarity 0.5606 NPC206601
Remote Similarity 0.5606 NPC477759
Remote Similarity 0.5606 NPC477761
Remote Similarity 0.5606 NPC477760
Remote Similarity 0.56 NPC152008

Drug Structure

External Identifiers

TTD   DNAP001669
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   151108
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  194.08
ALogP  -2.6557
MLogP  1.57
XLogP  -1.797
HDA  6
HBD  5
Rotatable Bonds  7
TPSA  110.38
RO5 Violation  0