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 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 NPC36061
High Similarity 1.0 NPC294548
High Similarity 1.0 NPC1813
High Similarity 1.0 NPC139029
High Similarity 0.98 NPC424
High Similarity 0.98 NPC88966
High Similarity 0.98 NPC87564
High Similarity 0.98 NPC6095
High Similarity 0.98 NPC25417
High Similarity 0.98 NPC154245
High Similarity 0.98 NPC290563
High Similarity 0.98 NPC261831
High Similarity 0.98 NPC32467
High Similarity 0.98 NPC85813
High Similarity 0.98 NPC281972
High Similarity 0.9796 NPC281245
High Similarity 0.96 NPC321062
High Similarity 0.96 NPC70387
High Similarity 0.9423 NPC179764
High Similarity 0.9423 NPC187777
High Similarity 0.9423 NPC477201
High Similarity 0.9423 NPC18951
High Similarity 0.94 NPC92114
High Similarity 0.9388 NPC224227
High Similarity 0.9245 NPC225929
High Similarity 0.9231 NPC473863
High Similarity 0.9231 NPC274290
High Similarity 0.9231 NPC54766
High Similarity 0.92 NPC262968
High Similarity 0.9184 NPC5413
High Similarity 0.9184 NPC149821
High Similarity 0.9 NPC59051
High Similarity 0.898 NPC180534
High Similarity 0.898 NPC207292
High Similarity 0.8909 NPC274927
High Similarity 0.8909 NPC106851
High Similarity 0.8846 NPC309606
High Similarity 0.8846 NPC139545
High Similarity 0.8846 NPC39633
High Similarity 0.875 NPC122521
High Similarity 0.875 NPC251042
High Similarity 0.875 NPC235242
High Similarity 0.875 NPC243532
High Similarity 0.875 NPC174447
High Similarity 0.8654 NPC18357
High Similarity 0.86 NPC91495
High Similarity 0.8596 NPC201939
High Similarity 0.8596 NPC40082
High Similarity 0.8571 NPC117572
High Similarity 0.8519 NPC10316
High Similarity 0.8519 NPC223677
High Similarity 0.8519 NPC28779
High Similarity 0.8519 NPC128061
High Similarity 0.8519 NPC228473
High Similarity 0.8519 NPC200845
Intermediate Similarity 0.8491 NPC71761
Intermediate Similarity 0.8462 NPC28205
Intermediate Similarity 0.8462 NPC284212
Intermediate Similarity 0.8462 NPC470412
Intermediate Similarity 0.8462 NPC470410
Intermediate Similarity 0.8393 NPC267817
Intermediate Similarity 0.8393 NPC34416
Intermediate Similarity 0.8333 NPC87394
Intermediate Similarity 0.8305 NPC328089
Intermediate Similarity 0.8305 NPC68343
Intermediate Similarity 0.8305 NPC470320
Intermediate Similarity 0.8276 NPC174560
Intermediate Similarity 0.8276 NPC125312
Intermediate Similarity 0.8235 NPC216130
Intermediate Similarity 0.8182 NPC52264
Intermediate Similarity 0.8167 NPC326268
Intermediate Similarity 0.8167 NPC136164
Intermediate Similarity 0.8167 NPC245947
Intermediate Similarity 0.8167 NPC255863
Intermediate Similarity 0.8167 NPC318420
Intermediate Similarity 0.8113 NPC48162
Intermediate Similarity 0.8036 NPC325977
Intermediate Similarity 0.8 NPC137538
Intermediate Similarity 0.8 NPC226592
Intermediate Similarity 0.7966 NPC328776
Intermediate Similarity 0.7966 NPC320305
Intermediate Similarity 0.7966 NPC321838
Intermediate Similarity 0.7963 NPC161366
Intermediate Similarity 0.7903 NPC148192
Intermediate Similarity 0.7903 NPC127091
Intermediate Similarity 0.7903 NPC22101
Intermediate Similarity 0.7903 NPC26500
Intermediate Similarity 0.7903 NPC271921
Intermediate Similarity 0.7903 NPC104537
Intermediate Similarity 0.7903 NPC330426
Intermediate Similarity 0.7903 NPC99619
Intermediate Similarity 0.7857 NPC45626
Intermediate Similarity 0.78 NPC270796
Intermediate Similarity 0.7797 NPC143857
Intermediate Similarity 0.7797 NPC229252
Intermediate Similarity 0.7778 NPC48218
Intermediate Similarity 0.7778 NPC324981
Intermediate Similarity 0.7778 NPC476614
Intermediate Similarity 0.7778 NPC141481
Intermediate Similarity 0.7778 NPC473559
Intermediate Similarity 0.7759 NPC329819
Intermediate Similarity 0.7736 NPC207815
Intermediate Similarity 0.7705 NPC234767
Intermediate Similarity 0.7692 NPC42304
Intermediate Similarity 0.7679 NPC322461
Intermediate Similarity 0.7667 NPC477829
Intermediate Similarity 0.7656 NPC317583
Intermediate Similarity 0.7656 NPC143396
Intermediate Similarity 0.7636 NPC129458
Intermediate Similarity 0.7627 NPC329550
Intermediate Similarity 0.7619 NPC473829
Intermediate Similarity 0.7619 NPC475443
Intermediate Similarity 0.7619 NPC60120
Intermediate Similarity 0.7541 NPC477707
Intermediate Similarity 0.7541 NPC54925
Intermediate Similarity 0.7538 NPC476660
Intermediate Similarity 0.7538 NPC42526
Intermediate Similarity 0.75 NPC53302
Intermediate Similarity 0.75 NPC10081
Intermediate Similarity 0.75 NPC225066
Intermediate Similarity 0.75 NPC328311
Intermediate Similarity 0.75 NPC327112
Intermediate Similarity 0.746 NPC308294
Intermediate Similarity 0.746 NPC142423
Intermediate Similarity 0.7455 NPC477458
Intermediate Similarity 0.7414 NPC327388
Intermediate Similarity 0.7407 NPC163345
Intermediate Similarity 0.74 NPC209970
Intermediate Similarity 0.74 NPC196924
Intermediate Similarity 0.74 NPC307783
Intermediate Similarity 0.74 NPC216630
Intermediate Similarity 0.74 NPC149184
Intermediate Similarity 0.74 NPC171736
Intermediate Similarity 0.7385 NPC473772
Intermediate Similarity 0.7347 NPC279026
Intermediate Similarity 0.7347 NPC301585
Intermediate Similarity 0.7347 NPC154186
Intermediate Similarity 0.7347 NPC113928
Intermediate Similarity 0.7347 NPC301696
Intermediate Similarity 0.7347 NPC261080
Intermediate Similarity 0.7347 NPC201844
Intermediate Similarity 0.7347 NPC14227
Intermediate Similarity 0.7321 NPC303765
Intermediate Similarity 0.7288 NPC211752
Intermediate Similarity 0.7288 NPC323597
Intermediate Similarity 0.7288 NPC323498
Intermediate Similarity 0.7288 NPC323436
Intermediate Similarity 0.7258 NPC477830
Intermediate Similarity 0.7255 NPC67462
Intermediate Similarity 0.7241 NPC477984
Intermediate Similarity 0.7241 NPC474672
Intermediate Similarity 0.7206 NPC3753
Intermediate Similarity 0.7206 NPC251970
Intermediate Similarity 0.7206 NPC227396
Intermediate Similarity 0.7206 NPC474321
Intermediate Similarity 0.7206 NPC237591
Intermediate Similarity 0.7206 NPC241854
Intermediate Similarity 0.7206 NPC161923
Intermediate Similarity 0.7206 NPC283908
Intermediate Similarity 0.7206 NPC183503
Intermediate Similarity 0.7206 NPC55527
Intermediate Similarity 0.7206 NPC476046
Intermediate Similarity 0.7206 NPC103958
Intermediate Similarity 0.717 NPC239754
Intermediate Similarity 0.717 NPC76976
Intermediate Similarity 0.7167 NPC469373
Intermediate Similarity 0.7164 NPC288667
Intermediate Similarity 0.7164 NPC320119
Intermediate Similarity 0.7164 NPC320669
Intermediate Similarity 0.7164 NPC318814
Intermediate Similarity 0.7164 NPC160817
Intermediate Similarity 0.7143 NPC178586
Intermediate Similarity 0.7115 NPC252978
Intermediate Similarity 0.7115 NPC74845
Intermediate Similarity 0.7115 NPC19305
Intermediate Similarity 0.7115 NPC255837
Intermediate Similarity 0.7101 NPC476844
Intermediate Similarity 0.7101 NPC192540
Intermediate Similarity 0.7101 NPC279666
Intermediate Similarity 0.7097 NPC113293
Intermediate Similarity 0.7077 NPC472875
Intermediate Similarity 0.7059 NPC325627
Intermediate Similarity 0.7059 NPC326024
Intermediate Similarity 0.7049 NPC329249
Intermediate Similarity 0.7037 NPC110234
Intermediate Similarity 0.7037 NPC163751
Intermediate Similarity 0.7037 NPC44363
Intermediate Similarity 0.7031 NPC320642
Intermediate Similarity 0.7031 NPC476657
Intermediate Similarity 0.7031 NPC476654
Intermediate Similarity 0.7031 NPC317881
Intermediate Similarity 0.7031 NPC476655
Intermediate Similarity 0.7031 NPC323045
Intermediate Similarity 0.7018 NPC310746
Intermediate Similarity 0.7018 NPC216407
Intermediate Similarity 0.7015 NPC67183
Intermediate Similarity 0.7 NPC469514
Intermediate Similarity 0.7 NPC69143
Intermediate Similarity 0.7 NPC118968
Intermediate Similarity 0.7 NPC281230

Drug Structure

External Identifiers

TTD  
DrugBank   DB00132
ChEMBL   CHEMBL8739
IUPHAR/BPS  
PharmaGKB   PA449384
KEGG Drug  
PubChem CID  
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