Natural Product: NPC273054

Natural Product ID:  NPC273054
Common Name:   3-Methyl-(E)-2-Butenal
IUPAC Name:   3-methylbut-2-enal
Synonyms:  
Molecular Formula:   C5H8O
Standard InCHIKey:  SEPQTYODOKLVSB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Canonical SMILES:  O=CC=C(C)C
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
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota UNPD*
NPO10783 Syncarpia hillii Species Myrtaceae Eukaryota UNPD*
NPO3492 Negombata magnifica Species Latrunculiidae Eukaryota UNPD*
NPO6360 Xenoacremonium recifei Species Nectriaceae Eukaryota UNPD*
NPO9934 Mycobacterium leprae Species Mycobacteriaceae Bacteria UNPD*
NPO5930 Crambe tatarica Species Brassicaceae Eukaryota UNPD*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO29631 Dichroae radix NA NA NA TCMSP*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO12916 Radix et rhizoma rhodiolae Species Lymnaeidae Eukaryota TCMID*
NPO13478 Scorzonera pseudodivaricata Species Asteraceae Eukaryota UNPD*
NPO8928 Pteris semipinnata Species Pteridaceae Eukaryota UNPD*
NPO13671 Ononis vaginalis Species Fabaceae Eukaryota UNPD*
NPO2398 Millettia erythrocalyx Species Fabaceae Eukaryota UNPD*
NPO1834 Atalantia racemosa Species Rutaceae Eukaryota UNPD*
NPO12700 Diospyros eriantha Species Ebenaceae Eukaryota UNPD*
NPO9313 Fritillaria ningguoensis Species Liliaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO21830 Buddleja cordata Species Scrophulariaceae Eukaryota UNPD*
NPO11848 Lemaireocereus griseus Species Cactaceae Eukaryota UNPD*
NPO13281 Salvia hispanica Species Lamiaceae Eukaryota UNPD*
NPO14578 Prorocentrum micans Species Prorocentraceae Eukaryota UNPD*
NPO12855 Alkanna cappadocica Species Boraginaceae Eukaryota UNPD*
NPO12196 Buphane fischeri NA NA NA UNPD*
NPO13030 Artemisia dentata Species Asteraceae Eukaryota UNPD*
NPO13585 Rapanea lancifolia Species Primulaceae Eukaryota UNPD*
NPO24390.1 Juniperus rigida var. conferta Varieties Cupressaceae Eukaryota UNPD*
NPO252 Hoffmannia strigillosa Species Rubiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 800 ug/ml 10.1021/np50124a013
NPT2539 Organism Corynebacterium ammoniagenes Corynebacterium ammoniagenes MIC > 800 ug/ml 10.1021/np50124a013
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 800 ug/ml 10.1021/np50124a013
NPT878 Organism Streptococcus mutans Streptococcus mutans MIC > 800 ug/ml 10.1021/np50124a013
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MIC = 800 ug/ml 10.1021/np50124a013
NPT19 Organism Escherichia coli Escherichia coli MIC > 800 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 > 800 ug/ml 10.1021/np50124a013
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 800 ug/ml 10.1021/np50124a013
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 800 ug/ml 10.1021/np50124a013
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 800 ug/ml 10.1021/np50124a013
NPT2605 Organism Malassezia Malassezia MIC = 200 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 = 200 ug/ml 10.1021/np50124a013
NPT348 Organism Myzus persicae Myzus persicae LD90 = 139.1 ug/ml 10995371
NPT348 Organism Myzus persicae Myzus persicae LD50 = 73.9 ug/ml 10995371
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 13135 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 73218.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10342.4 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 NPC273054 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
0.9667 High Similarity NPC109034
0.8667 High Similarity NPC8466
0.8529 High Similarity NPC254764
0.8438 Intermediate Similarity NPC144407
0.8182 Intermediate Similarity NPC146507
0.7941 Intermediate Similarity NPC72258
0.7838 Intermediate Similarity NPC18205
0.7838 Intermediate Similarity NPC12319
0.7838 Intermediate Similarity NPC101147
0.7714 Intermediate Similarity NPC75204
0.7647 Intermediate Similarity NPC310810
0.75 Intermediate Similarity NPC8416
0.75 Intermediate Similarity NPC279300
0.7333 Intermediate Similarity NPC235797
0.7105 Intermediate Similarity NPC33761
0.6944 Remote Similarity NPC269641
0.6923 Remote Similarity NPC323278
0.6857 Remote Similarity NPC266979
0.675 Remote Similarity NPC33489
0.6667 Remote Similarity NPC12889
0.6585 Remote Similarity NPC67920
0.6585 Remote Similarity NPC208936
0.6585 Remote Similarity NPC287397
0.6585 Remote Similarity NPC298710
0.6444 Remote Similarity NPC477789
0.6316 Remote Similarity NPC308418
0.6286 Remote Similarity NPC242117
0.617 Remote Similarity NPC234829
0.6129 Remote Similarity NPC133819
0.6098 Remote Similarity NPC111474
0.6047 Remote Similarity NPC106819
0.587 Remote Similarity NPC324812
0.5833 Remote Similarity NPC30433
0.5806 Remote Similarity NPC37479
0.58 Remote Similarity NPC209431
0.58 Remote Similarity NPC100809
0.5758 Remote Similarity NPC289974
0.5758 Remote Similarity NPC304927
0.5714 Remote Similarity NPC281043
0.5714 Remote Similarity NPC297608
0.5686 Remote Similarity NPC188789
0.5682 Remote Similarity NPC216921
0.5652 Remote Similarity NPC195246
0.5652 Remote Similarity NPC276009
0.5652 Remote Similarity NPC22098
0.5641 Remote Similarity NPC297363
0.5641 Remote Similarity NPC60675
0.5625 Remote Similarity NPC236338
0.5625 Remote Similarity NPC15789
0.561 Remote Similarity NPC63598

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC273054 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
0.575 Remote Similarity NPD9115 Approved

Structure

External Identifiers

PubChem CID   61020
ChEMBL   CHEMBL453815
ZINC  

Physicochemical Properties

Molecular Weight:  84.06
ALogP:  1.2571
MLogP:  1.9
XLogP:  0.879
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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