Natural Product: NPC8416

Natural Product ID:  NPC8416
Common Name:   2,4-Heptadienal
IUPAC Name:   (2E,4E)-hepta-2,4-dienal
Synonyms:  
Molecular Formula:   C7H10O
Standard InCHIKey:  SATICYYAWWYRAM-VNKDHWASSA-N
Standard InCHI:  InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
Canonical SMILES:  CC/C=C/C=C/C=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
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota UNPD*
NPO22505 Bombax ceiba Species Malvaceae Eukaryota UNPD*
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota UNPD*
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota UNPD*
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota UNPD*
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota UNPD*
NPO8491 Piper montealegreanum Species Piperaceae Eukaryota UNPD*
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota UNPD*
NPO8652 Onychium japonicum Species Pteridaceae Eukaryota UNPD*
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota UNPD*
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota UNPD*
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota UNPD*
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota UNPD*
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota UNPD*
NPO26806 Nidula candida Species Nidulariaceae Eukaryota UNPD*
NPO26319 Solanum acaule Species Solanaceae Eukaryota UNPD*
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota UNPD*
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota UNPD*
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria UNPD*
NPO26211 Knightia excelsa Species Proteaceae Eukaryota UNPD*
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota UNPD*
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota UNPD*
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota UNPD*
NPO5510 Lepidium draba Species Brassicaceae Eukaryota UNPD*
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota UNPD*
NPO4134 Campanula persicifolia Species Campanulaceae Eukaryota UNPD*
NPO10007 Desmostachya bipinnata Species Poaceae Eukaryota UNPD*
NPO7436 Annona foetida Species Annonaceae Eukaryota UNPD*
NPO9493 Lactuca virosa Species Asteraceae Eukaryota UNPD*
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota UNPD*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TCMSP*
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota UNPD*
NPO29594 Herba taxilli NA NA NA TCMSP*
NPO25896 Bragantia wallichii NA NA NA UNPD*
NPO26257 Celastri orbiculati fructus NA NA NA TCMSP*
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota UNPD*
NPO23624 Thalluslaminariae NA NA NA TCMSP*
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota UNPD*
NPO31270 Laminaria japonica Species Laminariaceae Eukaryota TCM_Taiwan*
NPO3899 Spodoptera frugiperda Species Noctuidae Eukaryota UNPD*
NPO29546 Eriobotryae folium NA NA NA TCMSP*
NPO10260 Tubifera dimorphotheca Species Reticulariaceae Eukaryota UNPD*
NPO4054 Lysimachiae foenigraeci herba NA NA NA TCMSP*
NPO26507 Galenia africana Species Aizoaceae Eukaryota UNPD*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota UNPD*
NPO29685 Eucommiae folium NA NA NA TCMSP*
NPO5615 Dipteryx alata Species Fabaceae Eukaryota UNPD*
NPO6323 Croci stigma NA NA NA TCMSP*
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota UNPD*
NPO5502 Rhaponticum repens Species Asteraceae Eukaryota UNPD*
NPO25665 Lygodii spora NA NA NA TCMSP*
NPO9875 Primula spectabilis Species Primulaceae Eukaryota UNPD*
NPO13596 Lambertella corni-maris Species Rutstroemiaceae Eukaryota UNPD*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota UNPD*
NPO7852 Senecio mairetianus Species Asteraceae Eukaryota UNPD*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO26900 Vallota purpurea NA NA NA UNPD*
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota UNPD*
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota UNPD*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota UNPD*
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota UNPD*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota UNPD*
NPO1709 Pyrola virens Species Ericaceae Eukaryota UNPD*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota UNPD*
NPO8957 Mananthes patentiflora NA NA NA UNPD*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota UNPD*
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota UNPD*
NPO8952 Craibiodendron yunnanese Species Ericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 1.3 % 14969531
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 0.5 % 14969531
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 27.5 % 14969531
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 4.4 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 2.8 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 0 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 95.5 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 4.9 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 1.6 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 0.8 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 0.1 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 51.6 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 5.9 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 6.1 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 5.8 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 5.6 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 99 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 11.4 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 8.6 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 8.8 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 5.8 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 88.6 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 18.2 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 1.8 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 1.1 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 0 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 100 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 11 % 14969531
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 16.6 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 80.9 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 34.5 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 82.4 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 57.8 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 92.9 % 14969531

  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 NPC8416 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
0.9412 High Similarity NPC72258
0.9189 High Similarity NPC323278
0.9143 High Similarity NPC75204
0.8889 High Similarity NPC279300
0.8824 High Similarity NPC144407
0.8718 High Similarity NPC208936
0.8571 High Similarity NPC146507
0.8421 Intermediate Similarity NPC33761
0.8378 Intermediate Similarity NPC254764
0.8056 Intermediate Similarity NPC310810
0.8 Intermediate Similarity NPC33489
0.7941 Intermediate Similarity NPC8466
0.7805 Intermediate Similarity NPC67920
0.7805 Intermediate Similarity NPC298710
0.7805 Intermediate Similarity NPC287397
0.775 Intermediate Similarity NPC101147
0.775 Intermediate Similarity NPC12319
0.775 Intermediate Similarity NPC18205
0.75 Intermediate Similarity NPC273054
0.7297 Intermediate Similarity NPC109034
0.6957 Remote Similarity NPC324812
0.6923 Remote Similarity NPC269641
0.6875 Remote Similarity NPC30433
0.6842 Remote Similarity NPC266979
0.6765 Remote Similarity NPC235797
0.6667 Remote Similarity NPC12889
0.6667 Remote Similarity NPC217923
0.6538 Remote Similarity NPC477790
0.6512 Remote Similarity NPC8270
0.6458 Remote Similarity NPC477789
0.6429 Remote Similarity NPC226511
0.6415 Remote Similarity NPC22019
0.6415 Remote Similarity NPC208749
0.6415 Remote Similarity NPC321568
0.6415 Remote Similarity NPC281986
0.641 Remote Similarity NPC197356
0.641 Remote Similarity NPC63121
0.641 Remote Similarity NPC304788
0.6364 Remote Similarity NPC221250
0.6346 Remote Similarity NPC188789
0.625 Remote Similarity NPC250734
0.62 Remote Similarity NPC234829
0.619 Remote Similarity NPC24833
0.617 Remote Similarity NPC239754
0.6154 Remote Similarity NPC300121
0.6136 Remote Similarity NPC111474
0.6136 Remote Similarity NPC123357
0.6136 Remote Similarity NPC113082
0.6111 Remote Similarity NPC94980
0.6098 Remote Similarity NPC58957
0.6087 Remote Similarity NPC216921
0.6087 Remote Similarity NPC106819
0.6053 Remote Similarity NPC155900
0.6047 Remote Similarity NPC63598
0.6042 Remote Similarity NPC110234
0.6042 Remote Similarity NPC163751
0.6042 Remote Similarity NPC44363
0.6038 Remote Similarity NPC317899
0.6 Remote Similarity NPC221467
0.6 Remote Similarity NPC275316
0.6 Remote Similarity NPC7754
0.6 Remote Similarity NPC270170
0.6 Remote Similarity NPC15789
0.5957 Remote Similarity NPC145755
0.5957 Remote Similarity NPC267514
0.5957 Remote Similarity NPC114841
0.5926 Remote Similarity NPC324224
0.5926 Remote Similarity NPC472808
0.5882 Remote Similarity NPC43053
0.587 Remote Similarity NPC187922
0.587 Remote Similarity NPC206906
0.587 Remote Similarity NPC57923
0.5849 Remote Similarity NPC100809
0.5849 Remote Similarity NPC209431
0.5833 Remote Similarity NPC158853
0.5789 Remote Similarity NPC262789
0.5789 Remote Similarity NPC288991
0.5789 Remote Similarity NPC64176
0.5769 Remote Similarity NPC46565
0.5769 Remote Similarity NPC229046
0.5714 Remote Similarity NPC22098
0.5714 Remote Similarity NPC195246
0.5714 Remote Similarity NPC276009
0.5686 Remote Similarity NPC236338
0.5682 Remote Similarity NPC34873
0.5682 Remote Similarity NPC155880
0.5682 Remote Similarity NPC130923
0.5682 Remote Similarity NPC92863
0.5682 Remote Similarity NPC40434
0.566 Remote Similarity NPC37644
0.5636 Remote Similarity NPC150717
0.5625 Remote Similarity NPC471753
0.5625 Remote Similarity NPC138935
0.5625 Remote Similarity NPC477686
0.5625 Remote Similarity NPC106547
0.5614 Remote Similarity NPC82465

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC8416 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
0.6222 Remote Similarity NPD9091 Suspended
0.6222 Remote Similarity NPD9297 Discontinued
0.5833 Remote Similarity NPD9090 Phase 3
0.58 Remote Similarity NPD4220 Pre-registration
0.5625 Remote Similarity NPD6096 Approved
0.5625 Remote Similarity NPD6097 Approved

Structure

External Identifiers

PubChem CID   5283321
ChEMBL   CHEMBL2269080
ZINC  

Physicochemical Properties

Molecular Weight:  110.07
ALogP:  0.3998
MLogP:  2.12
XLogP:  1.975
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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