Natural Product: NPC279300

Natural Product ID:  NPC279300
Common Name:   (E)-2-Heptenal
IUPAC Name:   (E)-hept-2-enal
Synonyms:   (E)-2-Heptenal
Molecular Formula:   C7H12O
Standard InCHIKey:  NDFKTBCGKNOHPJ-AATRIKPKSA-N
Standard InCHI:  InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Canonical SMILES:  CCCC/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
NPO23332.1 Dendrobium fimbriatum var. oculatum Varieties Orchidaceae Eukaryota TCMID*
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota UNPD*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*
NPO26806 Nidula candida Species Nidulariaceae Eukaryota UNPD*
NPO10608 Exodermis poria NA NA NA TCMID*
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota UNPD*
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota TCMID*
NPO26507 Galenia africana Species Aizoaceae Eukaryota UNPD*
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota UNPD*
NPO22505 Bombax ceiba Species Malvaceae Eukaryota UNPD*
NPO26319 Solanum acaule Species Solanaceae Eukaryota UNPD*
NPO8258 Camellia sinensis Species Theaceae Eukaryota TCMID*
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota UNPD*
NPO1963 Ilicis cornutae folium immayuri NA NA NA TCMSP*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota UNPD*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO8108.1 Citrullus lanatus subsp. vulgaris Subspecies Cucurbitaceae Eukaryota TCMID*
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota UNPD*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota UNPD*
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota UNPD*
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota UNPD*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota UNPD*
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota UNPD*
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota UNPD*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota UNPD*
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota UNPD*
NPO29594 Herba taxilli NA NA NA TCMSP*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota UNPD*
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota UNPD*
NPO26257 Celastri orbiculati fructus NA NA NA TCMSP*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota UNPD*
NPO26003 Adenophprae ae radix NA NA NA TCMSP*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota UNPD*
NPO13077 Amygdalus communis vas NA NA NA TCMSP*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota UNPD*
NPO19092 Morindae officinalis radix NA NA NA TCMSP*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO26211 Knightia excelsa Species Proteaceae Eukaryota UNPD*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*
NPO25896 Bragantia wallichii NA NA NA UNPD*
NPO17506 Semen pharbitidis NA NA NA TCMSP*
NPO20902 Atractylodes macrocephala Species Asteraceae Eukaryota TM-MC*
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota UNPD*
NPO9158 Mahoniae folum NA NA NA TCMSP*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota TM-MC*
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota UNPD*
NPO13736 Cnidii fructus NA NA NA TCMSP*
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota TM-MC*
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota UNPD*
NPO29547 Broussonetiae fructus NA NA NA TCMSP*
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota TM-MC*
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota UNPD*
NPO18195 Maydis seigma NA NA NA TCMSP*
NPO9518 Gardenia jasminoides Species Rubiaceae Eukaryota TM-MC*
NPO5510 Lepidium draba Species Brassicaceae Eukaryota UNPD*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota UNPD*
NPO29653 Hippophae fructus Species Elaeagnaceae Eukaryota TCMSP*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO8258 Camellia sinensis Species Theaceae Eukaryota TCM_Taiwan*
NPO28985 Radix bupleuri Species Lymnaeidae Eukaryota TCMSP*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota UNPD*
NPO29685 Eucommiae folium NA NA NA TCMSP*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota UNPD*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria UNPD*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TM-MC*
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota UNPD*
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota TM-MC*
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota UNPD*
NPO2943 Sraitia grosvenorii NA NA NA TM-MC*
NPO26900 Vallota purpurea NA NA NA UNPD*
NPO11387 Semen sesami NA NA NA TCMID*
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2539 Organism Corynebacterium ammoniagenes Corynebacterium ammoniagenes Ratio <= 2 10.1021/np50124a013
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Ratio <= 2 10.1021/np50124a013
NPT878 Organism Streptococcus mutans Streptococcus mutans Ratio <= 2 10.1021/np50124a013
NPT167 Organism Propionibacterium acnes Propionibacterium acnes Ratio <= 2 10.1021/np50124a013
NPT19 Organism Escherichia coli Escherichia coli Ratio <= 2 10.1021/np50124a013
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa Ratio <= 2 10.1021/np50124a013
NPT720 Organism Enterobacter aerogenes Enterobacter aerogenes Ratio <= 2 10.1021/np50124a013
NPT766 Organism Proteus vulgaris Proteus vulgaris Ratio <= 2 10.1021/np50124a013
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 200 ug/ml 10.1021/np50124a013
NPT2539 Organism Corynebacterium ammoniagenes Corynebacterium ammoniagenes MIC = 400 ug/ml 10.1021/np50124a013
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 400 ug/ml 10.1021/np50124a013
NPT878 Organism Streptococcus mutans Streptococcus mutans MIC = 400 ug/ml 10.1021/np50124a013
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MIC = 100 ug/ml 10.1021/np50124a013
NPT19 Organism Escherichia coli Escherichia coli MIC = 400 ug/ml 10.1021/np50124a013
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 800 ug/ml 10.1021/np50124a013
NPT720 Organism Enterobacter aerogenes Enterobacter aerogenes MIC = 400 ug/ml 10.1021/np50124a013
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 100 ug/ml 10.1021/np50124a013
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 100 ug/ml 10.1021/np50124a013
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 100 ug/ml 10.1021/np50124a013
NPT2605 Organism Malassezia Malassezia MIC = 50 ug/ml 10.1021/np50124a013
NPT2242 Organism Penicillium chrysogenum Penicillium chrysogenum MIC = 50 ug/ml 10.1021/np50124a013
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC = 25 ug/ml 10.1021/np50124a013

  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 NPC279300 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
0.9706 High Similarity NPC75204
0.9444 High Similarity NPC33761
0.9412 High Similarity NPC72258
0.9189 High Similarity NPC323278
0.8947 High Similarity NPC33489
0.8889 High Similarity NPC8416
0.8718 High Similarity NPC208936
0.8718 High Similarity NPC287397
0.8718 High Similarity NPC298710
0.8718 High Similarity NPC67920
0.8684 High Similarity NPC12319
0.8684 High Similarity NPC18205
0.8378 Intermediate Similarity NPC254764
0.8205 Intermediate Similarity NPC101147
0.7941 Intermediate Similarity NPC8466
0.7778 Intermediate Similarity NPC144407
0.7727 Intermediate Similarity NPC324812
0.7568 Intermediate Similarity NPC146507
0.75 Intermediate Similarity NPC217923
0.75 Intermediate Similarity NPC273054
0.7297 Intermediate Similarity NPC109034
0.7174 Intermediate Similarity NPC477789
0.7105 Intermediate Similarity NPC310810
0.7 Intermediate Similarity NPC24833
0.6923 Remote Similarity NPC269641
0.6905 Remote Similarity NPC113082
0.6889 Remote Similarity NPC239754
0.6875 Remote Similarity NPC234829
0.6875 Remote Similarity NPC30433
0.6842 Remote Similarity NPC266979
0.6818 Remote Similarity NPC106819
0.6818 Remote Similarity NPC216921
0.6765 Remote Similarity NPC235797
0.6744 Remote Similarity NPC221250
0.6739 Remote Similarity NPC110234
0.6739 Remote Similarity NPC163751
0.6739 Remote Similarity NPC44363
0.6667 Remote Similarity NPC12889
0.6667 Remote Similarity NPC267514
0.6667 Remote Similarity NPC114841
0.6667 Remote Similarity NPC145755
0.6667 Remote Similarity NPC317899
0.6512 Remote Similarity NPC8270
0.6512 Remote Similarity NPC111474
0.65 Remote Similarity NPC58957
0.6486 Remote Similarity NPC155900
0.6471 Remote Similarity NPC209431
0.6471 Remote Similarity NPC100809
0.6429 Remote Similarity NPC34873
0.6429 Remote Similarity NPC155880
0.6429 Remote Similarity NPC130923
0.6429 Remote Similarity NPC40434
0.6429 Remote Similarity NPC226511
0.6429 Remote Similarity NPC92863
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
0.6383 Remote Similarity NPC22098
0.6383 Remote Similarity NPC195246
0.6383 Remote Similarity NPC276009
0.6364 Remote Similarity NPC270170
0.6364 Remote Similarity NPC7754
0.6346 Remote Similarity NPC188789
0.6341 Remote Similarity NPC38497
0.6327 Remote Similarity NPC236338
0.6327 Remote Similarity NPC275316
0.6304 Remote Similarity NPC477686
0.6304 Remote Similarity NPC471753
0.6279 Remote Similarity NPC15934
0.625 Remote Similarity NPC250734
0.6226 Remote Similarity NPC477790
0.6222 Remote Similarity NPC57923
0.619 Remote Similarity NPC185839
0.6182 Remote Similarity NPC82465
0.617 Remote Similarity NPC474362
0.617 Remote Similarity NPC270706
0.617 Remote Similarity NPC474202
0.617 Remote Similarity NPC191337
0.617 Remote Similarity NPC166788
0.6154 Remote Similarity NPC300121
0.6136 Remote Similarity NPC123357
0.6136 Remote Similarity NPC48930
0.6111 Remote Similarity NPC94980
0.6087 Remote Similarity NPC301972
0.6087 Remote Similarity NPC292463
0.6047 Remote Similarity NPC180840
0.6042 Remote Similarity NPC471752
0.6042 Remote Similarity NPC128280
0.6042 Remote Similarity NPC100380
0.6 Remote Similarity NPC225974
0.6 Remote Similarity NPC15325
0.6 Remote Similarity NPC21946
0.6 Remote Similarity NPC20934
0.6 Remote Similarity NPC288381
0.6 Remote Similarity NPC469713
0.6 Remote Similarity NPC118788
0.6 Remote Similarity NPC15789
0.5957 Remote Similarity NPC25771
0.5957 Remote Similarity NPC6963
0.5957 Remote Similarity NPC304079
0.5957 Remote Similarity NPC12907
0.5926 Remote Similarity NPC324224
0.5926 Remote Similarity NPC472808
0.5918 Remote Similarity NPC471958
0.5909 Remote Similarity NPC171978
0.5909 Remote Similarity NPC29091
0.5909 Remote Similarity NPC255042
0.5909 Remote Similarity NPC277382
0.5909 Remote Similarity NPC182840
0.5909 Remote Similarity NPC103213
0.587 Remote Similarity NPC187922
0.587 Remote Similarity NPC206906
0.587 Remote Similarity NPC304151
0.5833 Remote Similarity NPC26600
0.5833 Remote Similarity NPC158853
0.5833 Remote Similarity NPC47946
0.5818 Remote Similarity NPC71755
0.5818 Remote Similarity NPC129150
0.5818 Remote Similarity NPC294938
0.5814 Remote Similarity NPC220061
0.58 Remote Similarity NPC145311
0.58 Remote Similarity NPC207815
0.5789 Remote Similarity NPC138325
0.5778 Remote Similarity NPC329762
0.5778 Remote Similarity NPC103236
0.5778 Remote Similarity NPC27444
0.5745 Remote Similarity NPC252978
0.5741 Remote Similarity NPC471239
0.5714 Remote Similarity NPC262558
0.5714 Remote Similarity NPC8610
0.5714 Remote Similarity NPC308331
0.5714 Remote Similarity NPC254095
0.5714 Remote Similarity NPC223679
0.5714 Remote Similarity NPC197467
0.5686 Remote Similarity NPC163984
0.5686 Remote Similarity NPC58970
0.5686 Remote Similarity NPC474391
0.5686 Remote Similarity NPC220191
0.5686 Remote Similarity NPC176819
0.566 Remote Similarity NPC14002
0.566 Remote Similarity NPC37644
0.566 Remote Similarity NPC474805
0.5652 Remote Similarity NPC269823
0.5641 Remote Similarity NPC138113
0.5641 Remote Similarity NPC34671
0.5636 Remote Similarity NPC245002
0.5625 Remote Similarity NPC108195
0.5625 Remote Similarity NPC138935
0.5625 Remote Similarity NPC106547
0.5614 Remote Similarity NPC159650
0.5614 Remote Similarity NPC22897
0.5614 Remote Similarity NPC97570

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC279300 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 NPD9297 Discontinued
0.6222 Remote Similarity NPD9091 Suspended
0.5957 Remote Similarity NPD6097 Approved
0.5957 Remote Similarity NPD6096 Approved
0.5918 Remote Similarity NPD5343 Approved
0.5909 Remote Similarity NPD5783 Phase 3
0.5833 Remote Similarity NPD9090 Phase 3
0.58 Remote Similarity NPD4220 Pre-registration

Structure

External Identifiers

PubChem CID   5283316
ChEMBL   CHEMBL454759
ZINC  

Physicochemical Properties

Molecular Weight:  112.09
ALogP:  -0.1004
MLogP:  2.12
XLogP:  2.419
# Rotatable Bonds:  5
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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