Drug Information

Drug ID:  NPD3172
Drug Name:  Alpha-Linolenic Acid
Molecular Formula:  C18H30O2
Canonical SMILES:  CC/C=CC/C=CC/C=CCCCCCCCC(=O)O
Standard InCHI:  "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-"
Standard InCHIKey:  DTOSIQBPPRVQHS-PDBXOOCHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3172

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC611104
High Similarity 1.0 NPC88966
High Similarity 1.0 NPC25417
High Similarity 1.0 NPC16772
High Similarity 1.0 NPC1813
High Similarity 1.0 NPC512604
High Similarity 1.0 NPC568126
High Similarity 1.0 NPC577682
High Similarity 1.0 NPC607840
High Similarity 0.9655 NPC70387
High Similarity 0.9655 NPC536243
High Similarity 0.9655 NPC570606
High Similarity 0.9333 NPC563245
High Similarity 0.9 NPC82981
High Similarity 0.8966 NPC20120
High Similarity 0.8966 NPC497994
High Similarity 0.8966 NPC500992
High Similarity 0.871 NPC285196
High Similarity 0.871 NPC217649
High Similarity 0.871 NPC196907
High Similarity 0.871 NPC109093
High Similarity 0.871 NPC5326
High Similarity 0.871 NPC102413
High Similarity 0.871 NPC8793
High Similarity 0.871 NPC135194
High Similarity 0.871 NPC154245
High Similarity 0.871 NPC201215
High Similarity 0.871 NPC268221
High Similarity 0.871 NPC609529
High Similarity 0.871 NPC611009
High Similarity 0.871 NPC136785
High Similarity 0.871 NPC189438
High Similarity 0.871 NPC290319
High Similarity 0.871 NPC6095
High Similarity 0.871 NPC538337
High Similarity 0.871 NPC556477
High Similarity 0.871 NPC562589
High Similarity 0.871 NPC566793
High Similarity 0.8667 NPC149821
High Similarity 0.8667 NPC491237
High Similarity 0.8667 NPC532272
High Similarity 0.8667 NPC536759
High Similarity 0.8667 NPC541608
Intermediate Similarity 0.8387 NPC321062
Intermediate Similarity 0.8387 NPC178996
Intermediate Similarity 0.8387 NPC547997
Intermediate Similarity 0.8333 NPC497385
Intermediate Similarity 0.8182 NPC491247
Intermediate Similarity 0.8 NPC185019
Intermediate Similarity 0.8 NPC104729
Intermediate Similarity 0.8 NPC605284
Intermediate Similarity 0.8 NPC219485
Intermediate Similarity 0.8 NPC524105
Intermediate Similarity 0.8 NPC525990
Intermediate Similarity 0.8 NPC546242
Intermediate Similarity 0.8 NPC547234
Intermediate Similarity 0.8 NPC580229
Intermediate Similarity 0.8 NPC589256
Intermediate Similarity 0.8 NPC596787
Intermediate Similarity 0.7931 NPC560948
Intermediate Similarity 0.7812 NPC460
Intermediate Similarity 0.7812 NPC611740
Intermediate Similarity 0.7812 NPC249669
Intermediate Similarity 0.7812 NPC469006
Intermediate Similarity 0.7742 NPC199379
Intermediate Similarity 0.7742 NPC36881
Intermediate Similarity 0.7742 NPC289536
Intermediate Similarity 0.7742 NPC604933
Intermediate Similarity 0.7742 NPC43360
Intermediate Similarity 0.7742 NPC143827
Intermediate Similarity 0.7742 NPC36061
Intermediate Similarity 0.7742 NPC69510
Intermediate Similarity 0.7742 NPC28878
Intermediate Similarity 0.7742 NPC77272
Intermediate Similarity 0.7742 NPC189634
Intermediate Similarity 0.7742 NPC120649
Intermediate Similarity 0.7742 NPC237837
Intermediate Similarity 0.7742 NPC257978
Intermediate Similarity 0.7742 NPC290563
Intermediate Similarity 0.7742 NPC139029
Intermediate Similarity 0.7742 NPC139588
Intermediate Similarity 0.7742 NPC109266
Intermediate Similarity 0.7742 NPC16311
Intermediate Similarity 0.7742 NPC236592
Intermediate Similarity 0.7742 NPC48918
Intermediate Similarity 0.7742 NPC115124
Intermediate Similarity 0.7742 NPC281972
Intermediate Similarity 0.7742 NPC151250
Intermediate Similarity 0.7742 NPC288651
Intermediate Similarity 0.7742 NPC126750
Intermediate Similarity 0.7742 NPC182767
Intermediate Similarity 0.7742 NPC187347
Intermediate Similarity 0.7742 NPC236119
Intermediate Similarity 0.7742 NPC237641
Intermediate Similarity 0.7742 NPC240731
Intermediate Similarity 0.7742 NPC611845
Intermediate Similarity 0.7742 NPC114627
Intermediate Similarity 0.7742 NPC220352
Intermediate Similarity 0.7742 NPC269301
Intermediate Similarity 0.7742 NPC308088
Intermediate Similarity 0.7742 NPC261874
Intermediate Similarity 0.7742 NPC87564
Intermediate Similarity 0.7742 NPC247835
Intermediate Similarity 0.7742 NPC13059
Intermediate Similarity 0.7742 NPC166441
Intermediate Similarity 0.7742 NPC195102
Intermediate Similarity 0.7742 NPC208674
Intermediate Similarity 0.7742 NPC40071
Intermediate Similarity 0.7742 NPC311512
Intermediate Similarity 0.7742 NPC299515
Intermediate Similarity 0.7742 NPC179894
Intermediate Similarity 0.7742 NPC143716
Intermediate Similarity 0.7742 NPC492690
Intermediate Similarity 0.7742 NPC496486
Intermediate Similarity 0.7742 NPC505823
Intermediate Similarity 0.7742 NPC506628
Intermediate Similarity 0.7742 NPC513275
Intermediate Similarity 0.7742 NPC520433
Intermediate Similarity 0.7742 NPC521052
Intermediate Similarity 0.7742 NPC523352
Intermediate Similarity 0.7742 NPC523776
Intermediate Similarity 0.7742 NPC528311
Intermediate Similarity 0.7742 NPC540165
Intermediate Similarity 0.7742 NPC545437
Intermediate Similarity 0.7742 NPC547298
Intermediate Similarity 0.7742 NPC556218
Intermediate Similarity 0.7742 NPC559001
Intermediate Similarity 0.7742 NPC560800
Intermediate Similarity 0.7742 NPC564209
Intermediate Similarity 0.7742 NPC579146
Intermediate Similarity 0.7742 NPC583873
Intermediate Similarity 0.7742 NPC586506
Intermediate Similarity 0.7742 NPC591503
Intermediate Similarity 0.7742 NPC593138
Intermediate Similarity 0.7742 NPC593584
Intermediate Similarity 0.7576 NPC59051
Intermediate Similarity 0.7576 NPC510275
Intermediate Similarity 0.7576 NPC527088
Intermediate Similarity 0.7576 NPC530618
Intermediate Similarity 0.7576 NPC554343
Intermediate Similarity 0.7576 NPC556123
Intermediate Similarity 0.75 NPC212428
Intermediate Similarity 0.75 NPC502005
Intermediate Similarity 0.75 NPC528434
Intermediate Similarity 0.75 NPC551062
Intermediate Similarity 0.75 NPC590561
Intermediate Similarity 0.7429 NPC243950
Intermediate Similarity 0.7429 NPC498500
Intermediate Similarity 0.7419 NPC609565
Intermediate Similarity 0.7419 NPC164440
Intermediate Similarity 0.7419 NPC276792
Intermediate Similarity 0.7419 NPC491246
Intermediate Similarity 0.7368 NPC327908
Intermediate Similarity 0.7368 NPC323706
Intermediate Similarity 0.7368 NPC325205
Intermediate Similarity 0.7368 NPC516453
Intermediate Similarity 0.7368 NPC551274
Intermediate Similarity 0.7368 NPC577316
Intermediate Similarity 0.7273 NPC140737
Intermediate Similarity 0.7273 NPC257196
Intermediate Similarity 0.7273 NPC180280
Intermediate Similarity 0.7273 NPC160851
Intermediate Similarity 0.7273 NPC21543
Intermediate Similarity 0.7273 NPC605597
Intermediate Similarity 0.7273 NPC543154
Intermediate Similarity 0.7273 NPC563008
Intermediate Similarity 0.7273 NPC564154
Intermediate Similarity 0.7273 NPC569873
Intermediate Similarity 0.7222 NPC510778
Intermediate Similarity 0.7222 NPC536270
Intermediate Similarity 0.7188 NPC92114
Intermediate Similarity 0.7188 NPC536600
Intermediate Similarity 0.7188 NPC512293
Intermediate Similarity 0.7188 NPC515911
Intermediate Similarity 0.7188 NPC524630
Intermediate Similarity 0.7188 NPC525352
Intermediate Similarity 0.7188 NPC576429
Intermediate Similarity 0.7188 NPC577035
Intermediate Similarity 0.7059 NPC290178
Intermediate Similarity 0.7059 NPC494230
Intermediate Similarity 0.7059 NPC497900
Intermediate Similarity 0.7059 NPC524264
Intermediate Similarity 0.7059 NPC524416
Intermediate Similarity 0.7059 NPC578644
Intermediate Similarity 0.7059 NPC584670
Intermediate Similarity 0.7059 NPC585244
Intermediate Similarity 0.7027 NPC318338
Intermediate Similarity 0.7027 NPC504707
Intermediate Similarity 0.7027 NPC561335
Remote Similarity 0.697 NPC98939
Remote Similarity 0.697 NPC211283
Remote Similarity 0.697 NPC604573
Remote Similarity 0.697 NPC233203
Remote Similarity 0.697 NPC260392
Remote Similarity 0.697 NPC594571
Remote Similarity 0.697 NPC207292
Remote Similarity 0.697 NPC610610
Remote Similarity 0.697 NPC499783
Remote Similarity 0.697 NPC502851
Remote Similarity 0.697 NPC517736

Drug Structure

External Identifiers

TTD  
DrugBank   DB00132
ChEMBL   CHEMBL8739
IUPHAR/BPS  
PharmaGKB   PA449384
KEGG Drug  
PubChem CID   0
ChEBI   27432
CAS Number  463-40-1

Drug Properties

Molecular Weight  278.22
ALogP  -0.0979
MLogP  3.22
XLogP  7.538
HDA  2
HBD  1
Rotatable Bonds  15
TPSA  37.3
RO5 Violation  2