Natural Product: NPC1813

Natural Product ID:  NPC1813
Common Name:   Octadeca-9,12,15-Trienoic Acid
IUPAC Name:   octadeca-9,12,15-trienoic acid
Synonyms:  
Molecular Formula:   C18H30O2
Standard InCHIKey:  DTOSIQBPPRVQHS-UHFFFAOYSA-N
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)
Canonical SMILES:  CCC=CCC=CCC=CCCCCCCCC(=O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TM-MC*
NPO12405 Descurainia sophia Species Brassicaceae Eukaryota TM-MC*
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota TM-MC*
NPO11097 Lepidium apetalum Species Brassicaceae Eukaryota TM-MC*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO3477 Plantago asiatica Species Plantaginaceae Eukaryota TM-MC*
NPO8918 Plantago depressa Species Plantaginaceae Eukaryota TM-MC*
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota TM-MC*
NPO26650 Terminalia chebula Species Combretaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 20000 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 10000 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC1813 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC36061
1.0 High Similarity NPC294548
1.0 High Similarity NPC139029
0.98 High Similarity NPC424
0.98 High Similarity NPC88966
0.98 High Similarity NPC87564
0.98 High Similarity NPC6095
0.98 High Similarity NPC25417
0.98 High Similarity NPC154245
0.98 High Similarity NPC290563
0.98 High Similarity NPC261831
0.98 High Similarity NPC85813
0.98 High Similarity NPC32467
0.98 High Similarity NPC281972
0.9796 High Similarity NPC281245
0.96 High Similarity NPC321062
0.96 High Similarity NPC70387
0.9423 High Similarity NPC179764
0.9423 High Similarity NPC187777
0.9423 High Similarity NPC477201
0.9423 High Similarity NPC18951
0.94 High Similarity NPC92114
0.9388 High Similarity NPC224227
0.9245 High Similarity NPC225929
0.9231 High Similarity NPC473863
0.9231 High Similarity NPC274290
0.9231 High Similarity NPC54766
0.92 High Similarity NPC262968
0.9184 High Similarity NPC5413
0.9184 High Similarity NPC149821
0.9 High Similarity NPC59051
0.898 High Similarity NPC180534
0.898 High Similarity NPC207292
0.8909 High Similarity NPC274927
0.8909 High Similarity NPC106851
0.8846 High Similarity NPC309606
0.8846 High Similarity NPC139545
0.8846 High Similarity NPC39633
0.875 High Similarity NPC122521
0.875 High Similarity NPC251042
0.875 High Similarity NPC235242
0.875 High Similarity NPC243532
0.875 High Similarity NPC174447
0.8654 High Similarity NPC18357
0.86 High Similarity NPC91495
0.8596 High Similarity NPC201939
0.8596 High Similarity NPC40082
0.8571 High Similarity NPC117572
0.8519 High Similarity NPC10316
0.8519 High Similarity NPC223677
0.8519 High Similarity NPC28779
0.8519 High Similarity NPC128061
0.8519 High Similarity NPC228473
0.8519 High Similarity NPC200845
0.8491 Intermediate Similarity NPC71761
0.8462 Intermediate Similarity NPC28205
0.8462 Intermediate Similarity NPC284212
0.8462 Intermediate Similarity NPC470412
0.8462 Intermediate Similarity NPC470410
0.8393 Intermediate Similarity NPC267817
0.8393 Intermediate Similarity NPC34416
0.8333 Intermediate Similarity NPC87394
0.8305 Intermediate Similarity NPC328089
0.8305 Intermediate Similarity NPC68343
0.8305 Intermediate Similarity NPC470320
0.8276 Intermediate Similarity NPC174560
0.8276 Intermediate Similarity NPC125312
0.8235 Intermediate Similarity NPC216130
0.8182 Intermediate Similarity NPC52264
0.8167 Intermediate Similarity NPC245947
0.8167 Intermediate Similarity NPC326268
0.8167 Intermediate Similarity NPC136164
0.8167 Intermediate Similarity NPC255863
0.8167 Intermediate Similarity NPC318420
0.8113 Intermediate Similarity NPC48162
0.8036 Intermediate Similarity NPC325977
0.8 Intermediate Similarity NPC137538
0.8 Intermediate Similarity NPC226592
0.7966 Intermediate Similarity NPC328776
0.7966 Intermediate Similarity NPC320305
0.7966 Intermediate Similarity NPC321838
0.7963 Intermediate Similarity NPC161366
0.7903 Intermediate Similarity NPC148192
0.7903 Intermediate Similarity NPC26500
0.7903 Intermediate Similarity NPC271921
0.7903 Intermediate Similarity NPC127091
0.7903 Intermediate Similarity NPC104537
0.7903 Intermediate Similarity NPC330426
0.7903 Intermediate Similarity NPC22101
0.7903 Intermediate Similarity NPC99619
0.7857 Intermediate Similarity NPC45626
0.78 Intermediate Similarity NPC270796
0.7797 Intermediate Similarity NPC143857
0.7797 Intermediate Similarity NPC229252
0.7778 Intermediate Similarity NPC48218
0.7778 Intermediate Similarity NPC324981
0.7778 Intermediate Similarity NPC476614
0.7778 Intermediate Similarity NPC141481
0.7778 Intermediate Similarity NPC473559
0.7759 Intermediate Similarity NPC329819
0.7736 Intermediate Similarity NPC207815
0.7705 Intermediate Similarity NPC234767
0.7692 Intermediate Similarity NPC42304
0.7679 Intermediate Similarity NPC322461
0.7667 Intermediate Similarity NPC477829
0.7656 Intermediate Similarity NPC317583
0.7656 Intermediate Similarity NPC143396
0.7636 Intermediate Similarity NPC129458
0.7627 Intermediate Similarity NPC329550
0.7619 Intermediate Similarity NPC473829
0.7619 Intermediate Similarity NPC475443
0.7619 Intermediate Similarity NPC60120
0.7541 Intermediate Similarity NPC477707
0.7541 Intermediate Similarity NPC54925
0.7538 Intermediate Similarity NPC476660
0.7538 Intermediate Similarity NPC42526
0.75 Intermediate Similarity NPC53302
0.75 Intermediate Similarity NPC10081
0.75 Intermediate Similarity NPC225066
0.75 Intermediate Similarity NPC328311
0.75 Intermediate Similarity NPC327112
0.746 Intermediate Similarity NPC308294
0.746 Intermediate Similarity NPC142423
0.7455 Intermediate Similarity NPC477458
0.7414 Intermediate Similarity NPC327388
0.7407 Intermediate Similarity NPC163345
0.74 Intermediate Similarity NPC209970
0.74 Intermediate Similarity NPC196924
0.74 Intermediate Similarity NPC307783
0.74 Intermediate Similarity NPC216630
0.74 Intermediate Similarity NPC149184
0.74 Intermediate Similarity NPC171736
0.7385 Intermediate Similarity NPC473772
0.7347 Intermediate Similarity NPC279026
0.7347 Intermediate Similarity NPC301585
0.7347 Intermediate Similarity NPC154186
0.7347 Intermediate Similarity NPC113928
0.7347 Intermediate Similarity NPC301696
0.7347 Intermediate Similarity NPC261080
0.7347 Intermediate Similarity NPC201844
0.7347 Intermediate Similarity NPC14227
0.7321 Intermediate Similarity NPC303765
0.7288 Intermediate Similarity NPC211752
0.7288 Intermediate Similarity NPC323597
0.7288 Intermediate Similarity NPC323498
0.7288 Intermediate Similarity NPC323436
0.7258 Intermediate Similarity NPC477830
0.7255 Intermediate Similarity NPC67462
0.7241 Intermediate Similarity NPC474672
0.7241 Intermediate Similarity NPC477984
0.7206 Intermediate Similarity NPC3753
0.7206 Intermediate Similarity NPC251970
0.7206 Intermediate Similarity NPC183503
0.7206 Intermediate Similarity NPC227396
0.7206 Intermediate Similarity NPC474321
0.7206 Intermediate Similarity NPC237591
0.7206 Intermediate Similarity NPC241854
0.7206 Intermediate Similarity NPC161923
0.7206 Intermediate Similarity NPC283908
0.7206 Intermediate Similarity NPC55527
0.7206 Intermediate Similarity NPC476046
0.7206 Intermediate Similarity NPC103958
0.717 Intermediate Similarity NPC239754
0.717 Intermediate Similarity NPC76976
0.7167 Intermediate Similarity NPC469373
0.7164 Intermediate Similarity NPC288667
0.7164 Intermediate Similarity NPC320119
0.7164 Intermediate Similarity NPC320669
0.7164 Intermediate Similarity NPC318814
0.7164 Intermediate Similarity NPC160817
0.7143 Intermediate Similarity NPC178586
0.7115 Intermediate Similarity NPC252978
0.7115 Intermediate Similarity NPC74845
0.7115 Intermediate Similarity NPC19305
0.7115 Intermediate Similarity NPC255837
0.7101 Intermediate Similarity NPC476844
0.7101 Intermediate Similarity NPC192540
0.7101 Intermediate Similarity NPC279666
0.7097 Intermediate Similarity NPC113293
0.7077 Intermediate Similarity NPC472875
0.7059 Intermediate Similarity NPC325627
0.7059 Intermediate Similarity NPC326024
0.7049 Intermediate Similarity NPC329249
0.7037 Intermediate Similarity NPC110234
0.7037 Intermediate Similarity NPC163751
0.7037 Intermediate Similarity NPC44363
0.7031 Intermediate Similarity NPC320642
0.7031 Intermediate Similarity NPC476657
0.7031 Intermediate Similarity NPC476654
0.7031 Intermediate Similarity NPC317881
0.7031 Intermediate Similarity NPC476655
0.7031 Intermediate Similarity NPC323045
0.7018 Intermediate Similarity NPC310746
0.7018 Intermediate Similarity NPC216407
0.7015 Intermediate Similarity NPC67183
0.7 Intermediate Similarity NPC469514
0.7 Intermediate Similarity NPC69143
0.7 Intermediate Similarity NPC214610
0.7 Intermediate Similarity NPC118968
0.7 Intermediate Similarity NPC281230

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC1813 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD3172 Approved
0.98 High Similarity NPD3194 Approved
0.98 High Similarity NPD3196 Approved
0.98 High Similarity NPD4266 Approved
0.98 High Similarity NPD3195 Phase 2
0.92 High Similarity NPD29 Approved
0.92 High Similarity NPD28 Approved
0.9184 High Similarity NPD3173 Approved
0.898 High Similarity NPD622 Approved
0.8571 High Similarity NPD3174 Discontinued
0.8571 High Similarity NPD4222 Approved
0.8305 Intermediate Similarity NPD3197 Phase 1
0.82 Intermediate Similarity NPD39 Approved
0.78 Intermediate Similarity NPD5326 Phase 3
0.75 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD2270 Approved
0.7347 Intermediate Similarity NPD9448 Phase 2
0.7347 Intermediate Similarity NPD633 Phase 3
0.7222 Intermediate Similarity NPD5343 Approved
0.7 Intermediate Similarity NPD9655 Approved
0.6984 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6981 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7331 Phase 2
0.6818 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6806 Remote Similarity NPD3732 Approved
0.68 Remote Similarity NPD3206 Approved
0.6667 Remote Similarity NPD4756 Discovery
0.6667 Remote Similarity NPD6096 Approved
0.6667 Remote Similarity NPD6097 Approved
0.6622 Remote Similarity NPD5368 Approved
0.6613 Remote Similarity NPD6109 Phase 1
0.6575 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6545 Remote Similarity NPD634 Phase 3
0.6533 Remote Similarity NPD5369 Approved
0.6447 Remote Similarity NPD6435 Approved
0.6447 Remote Similarity NPD4269 Approved
0.6447 Remote Similarity NPD4270 Approved
0.6418 Remote Similarity NPD6108 Clinical (unspecified phase)
0.64 Remote Similarity NPD4252 Approved
0.6389 Remote Similarity NPD8039 Approved
0.6364 Remote Similarity NPD7154 Phase 3
0.6364 Remote Similarity NPD5362 Discontinued
0.6351 Remote Similarity NPD4268 Approved
0.6351 Remote Similarity NPD4271 Approved
0.6269 Remote Similarity NPD7341 Phase 2
0.6207 Remote Similarity NPD4220 Pre-registration
0.6203 Remote Similarity NPD5363 Approved
0.6184 Remote Similarity NPD4822 Approved
0.6184 Remote Similarity NPD4819 Approved
0.6184 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6184 Remote Similarity NPD4821 Approved
0.6184 Remote Similarity NPD4820 Approved
0.6176 Remote Similarity NPD3704 Approved
0.6167 Remote Similarity NPD3186 Phase 1
0.6125 Remote Similarity NPD5786 Approved
0.6104 Remote Similarity NPD857 Phase 3
0.6071 Remote Similarity NPD2699 Approved
0.6 Remote Similarity NPD6927 Phase 3
0.6 Remote Similarity NPD387 Clinical (unspecified phase)
0.5968 Remote Similarity NPD3728 Approved
0.5968 Remote Similarity NPD3730 Approved
0.5968 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5965 Remote Similarity NPD9431 Approved
0.5965 Remote Similarity NPD9430 Approved
0.5949 Remote Similarity NPD5331 Approved
0.5949 Remote Similarity NPD5332 Approved
0.5904 Remote Similarity NPD6101 Approved
0.5904 Remote Similarity NPD5347 Phase 2
0.5904 Remote Similarity NPD5346 Phase 2
0.5904 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5897 Remote Similarity NPD226 Approved
0.5897 Remote Similarity NPD4790 Discontinued
0.5873 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5854 Remote Similarity NPD4793 Discontinued
0.5833 Remote Similarity NPD5785 Approved
0.5821 Remote Similarity NPD4193 Approved
0.5821 Remote Similarity NPD4191 Approved
0.5821 Remote Similarity NPD4192 Approved
0.5821 Remote Similarity NPD4194 Approved
0.5769 Remote Similarity NPD4695 Discontinued
0.5765 Remote Similarity NPD6411 Approved
0.5765 Remote Similarity NPD5281 Approved
0.5765 Remote Similarity NPD5284 Approved
0.5765 Remote Similarity NPD7983 Approved
0.575 Remote Similarity NPD9491 Approved
0.5741 Remote Similarity NPD77 Approved
0.5741 Remote Similarity NPD9450 Approved
0.5741 Remote Similarity NPD5783 Phase 3
0.5732 Remote Similarity NPD6422 Discontinued
0.5732 Remote Similarity NPD4249 Approved
0.5714 Remote Similarity NPD800 Approved
0.5714 Remote Similarity NPD615 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5370 Suspended
0.5698 Remote Similarity NPD5779 Approved
0.5698 Remote Similarity NPD5778 Approved
0.569 Remote Similarity NPD4265 Approved
0.5663 Remote Similarity NPD4250 Approved
0.5663 Remote Similarity NPD4251 Approved
0.5647 Remote Similarity NPD1086 Approved
0.5647 Remote Similarity NPD6698 Approved
0.5647 Remote Similarity NPD46 Approved
0.5647 Remote Similarity NPD1089 Approved
0.5647 Remote Similarity NPD1090 Approved
0.5632 Remote Similarity NPD5122 Clinical (unspecified phase)
0.5625 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5625 Remote Similarity NPD4221 Approved
0.5625 Remote Similarity NPD4223 Phase 3
0.5625 Remote Similarity NPD3667 Approved
0.5614 Remote Similarity NPD9411 Phase 1

Structure

External Identifiers

PubChem CID   860
ChEMBL   CHEMBL3560296
ZINC  

Physicochemical Properties

Molecular Weight:  278.22
ALogP:  -0.0979
MLogP:  3.22
XLogP:  7.538
# Rotatable Bonds:  15
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  20

Download Data

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Similar NPs/Drugs