Natural Product: NPC255837

Natural Product ID:  NPC255837
Common Name:   Octadeca-8,10,12-Triynoic Acid
IUPAC Name:   octadeca-8,10,12-triynoic acid
Synonyms:  
Molecular Formula:   C18H24O2
Standard InCHIKey:  ZRDMQHHJJMWDNV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,12-17H2,1H3,(H,19,20)
Canonical SMILES:  CCCCCC#CC#CC#CCCCCCCC(=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
NPO28173 Boronia coerulescens Species Rutaceae Eukaryota UNPD*
NPO3112 Honorius nutans Species Hyacinthaceae Eukaryota UNPD*
NPO32503 heisteria acuminata Species Erythropalaceae Eukaryota bark PMID[9584394]
NPO28155 Perezia carpholepis Species Pereziidae Eukaryota UNPD*
NPO28212 Ilex purpurea Species Aquifoliaceae Eukaryota UNPD*
NPO28104 Streptomyces hachijoensis Species Streptomycetaceae Bacteria UNPD*
NPO28329 Cereus candicans Species Sagartiidae Eukaryota UNPD*
NPO28387 Acanthophyllum elatius Species Caryophyllaceae Eukaryota UNPD*
NPO27826 Sinularia maxima Species Alcyoniidae Eukaryota UNPD*
NPO14372 Melochia tomentosa Species Malvaceae Eukaryota UNPD*
NPO18828 Iryanthera coriacea Species Myristicaceae Eukaryota UNPD*
NPO27754 Rubia oncotricha Species Rubiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 45 % 9584394
NPT2 Others Unspecified Inhibition = 33 % 9584394
NPT2 Others Unspecified Inhibition = 21 % 9584394

  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 NPC255837 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 NPC19305
0.9756 High Similarity NPC8219
0.95 High Similarity NPC103286
0.95 High Similarity NPC163746
0.9268 High Similarity NPC71317
0.9268 High Similarity NPC129972
0.9268 High Similarity NPC301528
0.9024 High Similarity NPC149184
0.9024 High Similarity NPC216630
0.9024 High Similarity NPC171736
0.9024 High Similarity NPC209970
0.9024 High Similarity NPC307783
0.9024 High Similarity NPC196924
0.9 High Similarity NPC301585
0.9 High Similarity NPC301696
0.9 High Similarity NPC201844
0.9 High Similarity NPC14227
0.9 High Similarity NPC261080
0.9 High Similarity NPC113928
0.9 High Similarity NPC279026
0.9 High Similarity NPC154186
0.8889 High Similarity NPC304162
0.881 High Similarity NPC67462
0.875 High Similarity NPC73245
0.8605 High Similarity NPC74845
0.8537 High Similarity NPC118968
0.8537 High Similarity NPC214610
0.8537 High Similarity NPC294085
0.8537 High Similarity NPC183424
0.8511 High Similarity NPC470410
0.8511 High Similarity NPC470412
0.85 High Similarity NPC158179
0.8293 Intermediate Similarity NPC268826
0.825 Intermediate Similarity NPC155263
0.8222 Intermediate Similarity NPC12438
0.8222 Intermediate Similarity NPC30195
0.8125 Intermediate Similarity NPC100096
0.8043 Intermediate Similarity NPC21844
0.8043 Intermediate Similarity NPC324004
0.8043 Intermediate Similarity NPC328497
0.8 Intermediate Similarity NPC156630
0.8 Intermediate Similarity NPC55023
0.7959 Intermediate Similarity NPC18357
0.7907 Intermediate Similarity NPC12156
0.7907 Intermediate Similarity NPC161097
0.7907 Intermediate Similarity NPC28598
0.7872 Intermediate Similarity NPC324793
0.7872 Intermediate Similarity NPC106872
0.7872 Intermediate Similarity NPC477878
0.7857 Intermediate Similarity NPC54980
0.7857 Intermediate Similarity NPC22903
0.7857 Intermediate Similarity NPC201622
0.7857 Intermediate Similarity NPC305660
0.7826 Intermediate Similarity NPC314679
0.7805 Intermediate Similarity NPC134782
0.7692 Intermediate Similarity NPC179764
0.7692 Intermediate Similarity NPC187777
0.7674 Intermediate Similarity NPC219536
0.7674 Intermediate Similarity NPC31551
0.7556 Intermediate Similarity NPC236579
0.7556 Intermediate Similarity NPC203531
0.7551 Intermediate Similarity NPC90904
0.75 Intermediate Similarity NPC473863
0.75 Intermediate Similarity NPC175342
0.75 Intermediate Similarity NPC250028
0.75 Intermediate Similarity NPC40597
0.75 Intermediate Similarity NPC149299
0.75 Intermediate Similarity NPC131770
0.75 Intermediate Similarity NPC54766
0.75 Intermediate Similarity NPC256163
0.75 Intermediate Similarity NPC165533
0.75 Intermediate Similarity NPC200618
0.75 Intermediate Similarity NPC274290
0.7391 Intermediate Similarity NPC317128
0.7347 Intermediate Similarity NPC26253
0.7333 Intermediate Similarity NPC248763
0.7333 Intermediate Similarity NPC53541
0.7333 Intermediate Similarity NPC325452
0.7273 Intermediate Similarity NPC80234
0.7273 Intermediate Similarity NPC223249
0.7255 Intermediate Similarity NPC161366
0.7234 Intermediate Similarity NPC287231
0.7234 Intermediate Similarity NPC469781
0.7234 Intermediate Similarity NPC47363
0.7222 Intermediate Similarity NPC225929
0.7174 Intermediate Similarity NPC289686
0.7143 Intermediate Similarity NPC180534
0.7115 Intermediate Similarity NPC139029
0.7115 Intermediate Similarity NPC36061
0.7115 Intermediate Similarity NPC294548
0.7115 Intermediate Similarity NPC72722
0.7115 Intermediate Similarity NPC1813
0.7083 Intermediate Similarity NPC166287
0.7073 Intermediate Similarity NPC18224
0.7073 Intermediate Similarity NPC328710
0.7059 Intermediate Similarity NPC284212
0.7021 Intermediate Similarity NPC76051
0.6981 Remote Similarity NPC424
0.6981 Remote Similarity NPC85813
0.6981 Remote Similarity NPC154245
0.6981 Remote Similarity NPC469937
0.6981 Remote Similarity NPC32467
0.6981 Remote Similarity NPC25417
0.6981 Remote Similarity NPC23155
0.6981 Remote Similarity NPC290563
0.6981 Remote Similarity NPC88966
0.6981 Remote Similarity NPC320588
0.6981 Remote Similarity NPC87564
0.6981 Remote Similarity NPC87394
0.6981 Remote Similarity NPC6095
0.6981 Remote Similarity NPC261831
0.6981 Remote Similarity NPC53463
0.6981 Remote Similarity NPC281972
0.6923 Remote Similarity NPC281245
0.6889 Remote Similarity NPC3531
0.6863 Remote Similarity NPC50457
0.6842 Remote Similarity NPC235242
0.6818 Remote Similarity NPC252843
0.6818 Remote Similarity NPC109026
0.6792 Remote Similarity NPC321062
0.6792 Remote Similarity NPC70387
0.6786 Remote Similarity NPC267817
0.678 Remote Similarity NPC226592
0.675 Remote Similarity NPC174368
0.6744 Remote Similarity NPC317203
0.6735 Remote Similarity NPC63182
0.6735 Remote Similarity NPC145045
0.6735 Remote Similarity NPC52700
0.6735 Remote Similarity NPC105329
0.6731 Remote Similarity NPC470411
0.6731 Remote Similarity NPC28205
0.6727 Remote Similarity NPC477201
0.6727 Remote Similarity NPC18951
0.6667 Remote Similarity NPC326532
0.6604 Remote Similarity NPC92114
0.66 Remote Similarity NPC326957
0.6591 Remote Similarity NPC80641
0.6591 Remote Similarity NPC154642
0.6591 Remote Similarity NPC80396
0.6538 Remote Similarity NPC55678
0.6538 Remote Similarity NPC224227
0.6531 Remote Similarity NPC273545
0.6512 Remote Similarity NPC57499
0.65 Remote Similarity NPC470320
0.6471 Remote Similarity NPC216130
0.6444 Remote Similarity NPC128996
0.6415 Remote Similarity NPC287811
0.6415 Remote Similarity NPC262968
0.6379 Remote Similarity NPC274927
0.6379 Remote Similarity NPC469924
0.6379 Remote Similarity NPC470363
0.6379 Remote Similarity NPC106851
0.6364 Remote Similarity NPC301398
0.6364 Remote Similarity NPC223374
0.6364 Remote Similarity NPC196442
0.6364 Remote Similarity NPC289979
0.6364 Remote Similarity NPC86545
0.6349 Remote Similarity NPC82315
0.6346 Remote Similarity NPC476469
0.6346 Remote Similarity NPC149821
0.6346 Remote Similarity NPC5413
0.6296 Remote Similarity NPC310746
0.6275 Remote Similarity NPC249754
0.6275 Remote Similarity NPC42304
0.6271 Remote Similarity NPC251042
0.6271 Remote Similarity NPC122521
0.6271 Remote Similarity NPC469921
0.6271 Remote Similarity NPC174447
0.6271 Remote Similarity NPC243532
0.625 Remote Similarity NPC45626
0.625 Remote Similarity NPC474361
0.6226 Remote Similarity NPC59051
0.6226 Remote Similarity NPC305182
0.6207 Remote Similarity NPC329819
0.619 Remote Similarity NPC168982
0.6182 Remote Similarity NPC139545
0.6182 Remote Similarity NPC39633
0.6182 Remote Similarity NPC309606
0.617 Remote Similarity NPC471282
0.617 Remote Similarity NPC81263
0.6167 Remote Similarity NPC469923
0.6167 Remote Similarity NPC201939
0.6167 Remote Similarity NPC40082
0.6154 Remote Similarity NPC207292
0.6136 Remote Similarity NPC7814
0.6136 Remote Similarity NPC127142
0.6136 Remote Similarity NPC154396
0.6136 Remote Similarity NPC286498
0.6122 Remote Similarity NPC176500
0.6111 Remote Similarity NPC314084
0.6102 Remote Similarity NPC17935
0.6102 Remote Similarity NPC475821
0.6087 Remote Similarity NPC74352
0.6078 Remote Similarity NPC308301
0.6066 Remote Similarity NPC235788
0.6066 Remote Similarity NPC474552
0.6047 Remote Similarity NPC76608
0.6047 Remote Similarity NPC16578
0.6047 Remote Similarity NPC225318
0.6047 Remote Similarity NPC149101

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC255837 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
0.9024 High Similarity NPD2270 Approved
0.9 High Similarity NPD9448 Phase 2
0.9 High Similarity NPD633 Phase 3
0.8537 High Similarity NPD9655 Approved
0.8409 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.8293 Intermediate Similarity NPD3206 Approved
0.7826 Intermediate Similarity NPD634 Phase 3
0.7255 Intermediate Similarity NPD3186 Phase 1
0.7234 Intermediate Similarity NPD2699 Approved
0.7174 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD622 Approved
0.7115 Intermediate Similarity NPD3172 Approved
0.7111 Intermediate Similarity NPD9635 Discontinued
0.7083 Intermediate Similarity NPD9430 Approved
0.7083 Intermediate Similarity NPD9431 Approved
0.6981 Remote Similarity NPD3195 Phase 2
0.6981 Remote Similarity NPD3730 Approved
0.6981 Remote Similarity NPD3196 Approved
0.6981 Remote Similarity NPD4266 Approved
0.6981 Remote Similarity NPD3728 Approved
0.6981 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6981 Remote Similarity NPD3194 Approved
0.6889 Remote Similarity NPD77 Approved
0.6889 Remote Similarity NPD9450 Approved
0.6667 Remote Similarity NPD615 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9513 Phase 1
0.6471 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2266 Phase 2
0.6444 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6415 Remote Similarity NPD29 Approved
0.6415 Remote Similarity NPD9638 Phase 2
0.6415 Remote Similarity NPD28 Approved
0.6379 Remote Similarity NPD3198 Approved
0.6346 Remote Similarity NPD3173 Approved
0.6136 Remote Similarity NPD8857 Approved
0.6 Remote Similarity NPD9447 Approved
0.5968 Remote Similarity NPD3197 Phase 1
0.5968 Remote Similarity NPD7909 Approved
0.5909 Remote Similarity NPD5383 Approved
0.5909 Remote Similarity NPD2272 Approved
0.5902 Remote Similarity NPD9676 Phase 3
0.5781 Remote Similarity NPD4224 Phase 2
0.5769 Remote Similarity NPD4222 Approved
0.5769 Remote Similarity NPD3174 Discontinued
0.5738 Remote Similarity NPD9656 Approved
0.5686 Remote Similarity NPD9019 Approved

Structure

External Identifiers

PubChem CID   10468473
ChEMBL   CHEMBL464527
ZINC  

Physicochemical Properties

Molecular Weight:  272.18
ALogP:  -0.2737
MLogP:  3.22
XLogP:  6.542
# Rotatable Bonds:  11
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  20

Download Data

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Structure MOL file  
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