Natural Product: NPC289974

Natural Product ID:  NPC289974
Common Name:   3-Methylbutanal
IUPAC Name:   3-methylbutanal
Synonyms:   3-Methyl-Butyraldehyde
Molecular Formula:   C5H10O
Standard InCHIKey:  YGHRJJRRZDOVPD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Canonical SMILES:  O=CCC(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
NPO13281 Salvia hispanica Species Lamiaceae Eukaryota UNPD*
NPO12196 Buphane fischeri NA NA NA UNPD*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO252 Hoffmannia strigillosa Species Rubiaceae Eukaryota UNPD*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO5930 Crambe tatarica Species Brassicaceae Eukaryota UNPD*
NPO29702 Zingiberis rhizoma NA NA NA TCMSP*
NPO2943 Sraitia grosvenorii NA NA NA TM-MC*
NPO11848 Lemaireocereus griseus Species Cactaceae Eukaryota UNPD*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO29438 Radix chuanxiong Species Lymnaeidae Eukaryota TCMID*
NPO8928 Pteris semipinnata Species Pteridaceae Eukaryota UNPD*
NPO17691 Santalum album Species Santalaceae Eukaryota TCMSP*
NPO22834 Rhizoma chuanxiong NA NA NA TCMID*
NPO16941 Uvaria angolensis Species Annonaceae Eukaryota HerDing*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO8108.1 Citrullus lanatus subsp. vulgaris Subspecies Cucurbitaceae Eukaryota TCMID*
NPO17534 Uvaria chamae Species Annonaceae Eukaryota HerDing*
NPO22874 Bombyx mori Species Bombycidae Eukaryota TCMSP*
NPO23332.1 Dendrobium fimbriatum var. oculatum Varieties Orchidaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[4038637]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO28679 Prunus mume Species Rosaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[22284503]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[7320160]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO16941 Uvaria angolensis Species Annonaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[20055983]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMID*
NPO17534 Uvaria chamae Species Annonaceae Eukaryota TCMID*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO11411 Gossypium herbaceum Species Malvaceae Eukaryota TCMID*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota HerDing*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota UNPD*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO21830 Buddleja cordata Species Scrophulariaceae Eukaryota UNPD*
NPO30772 Citrullus vulgaris Species Cucurbitaceae Eukaryota TCM_Taiwan*
NPO30772 Citrullus vulgaris Species Cucurbitaceae Eukaryota HerDing*
NPO10783 Syncarpia hillii Species Myrtaceae Eukaryota UNPD*
NPO12700 Diospyros eriantha Species Ebenaceae Eukaryota UNPD*
NPO14578 Prorocentrum micans Species Prorocentraceae Eukaryota UNPD*
NPO24390.1 Juniperus rigida var. conferta Varieties Cupressaceae Eukaryota UNPD*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO12855 Alkanna cappadocica Species Boraginaceae Eukaryota UNPD*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO8534 Cineraria saxifraga Species Asteraceae Eukaryota UNPD*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO13671 Ononis vaginalis Species Fabaceae Eukaryota UNPD*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO2398 Millettia erythrocalyx Species Fabaceae Eukaryota UNPD*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO9934 Mycobacterium leprae Species Mycobacteriaceae Bacteria UNPD*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO15416 Petasites fragrans Species Asteraceae Eukaryota UNPD*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO3492 Negombata magnifica Species Latrunculiidae Eukaryota UNPD*
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota TM-MC*
NPO14246 Helleborus thibetanus Species Ranunculaceae Eukaryota UNPD*
NPO13585 Rapanea lancifolia Species Primulaceae Eukaryota UNPD*
NPO16609 Ganoderma sinense Species Ganodermataceae Eukaryota TM-MC*
NPO13478 Scorzonera pseudodivaricata Species Asteraceae Eukaryota UNPD*
NPO9313 Fritillaria ningguoensis Species Liliaceae Eukaryota UNPD*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO18566 Gymnocladus dioicus Species Fabaceae Eukaryota UNPD*
NPO13030 Artemisia dentata Species Asteraceae Eukaryota UNPD*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO6360 Xenoacremonium recifei Species Nectriaceae Eukaryota UNPD*
NPO1834 Atalantia racemosa Species Rutaceae Eukaryota UNPD*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus IC50 = 1000000 nM 7205880
NPT2 Others Unspecified Potency 976.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21667.9 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 NPC289974 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 NPC304927
0.913 High Similarity NPC133819
0.8846 High Similarity NPC287782
0.8696 High Similarity NPC37479
0.8 Intermediate Similarity NPC164646
0.7407 Intermediate Similarity NPC59581
0.7391 Intermediate Similarity NPC1502
0.72 Intermediate Similarity NPC83723
0.7188 Intermediate Similarity NPC218357
0.7037 Intermediate Similarity NPC227197
0.7037 Intermediate Similarity NPC307594
0.7 Intermediate Similarity NPC21374
0.6897 Remote Similarity NPC32279
0.6765 Remote Similarity NPC69245
0.6667 Remote Similarity NPC91093
0.6562 Remote Similarity NPC41007
0.6562 Remote Similarity NPC178643
0.6562 Remote Similarity NPC35371
0.6562 Remote Similarity NPC168714
0.6552 Remote Similarity NPC100997
0.6522 Remote Similarity NPC146289
0.64 Remote Similarity NPC237869
0.6333 Remote Similarity NPC281943
0.6333 Remote Similarity NPC317739
0.625 Remote Similarity NPC254713
0.625 Remote Similarity NPC49151
0.625 Remote Similarity NPC179831
0.625 Remote Similarity NPC261991
0.625 Remote Similarity NPC262505
0.6207 Remote Similarity NPC201132
0.6176 Remote Similarity NPC316685
0.6154 Remote Similarity NPC141986
0.6129 Remote Similarity NPC122768
0.6129 Remote Similarity NPC151140
0.6129 Remote Similarity NPC61066
0.6129 Remote Similarity NPC162547
0.6129 Remote Similarity NPC104195
0.6129 Remote Similarity NPC127696
0.6071 Remote Similarity NPC23071
0.6071 Remote Similarity NPC256186
0.6061 Remote Similarity NPC109034
0.6 Remote Similarity NPC211453
0.6 Remote Similarity NPC143211
0.5938 Remote Similarity NPC321646
0.5926 Remote Similarity NPC32603
0.5926 Remote Similarity NPC222945
0.5926 Remote Similarity NPC88839
0.5882 Remote Similarity NPC49615
0.5862 Remote Similarity NPC41485
0.5862 Remote Similarity NPC190797
0.5862 Remote Similarity NPC28246
0.5862 Remote Similarity NPC32280
0.5833 Remote Similarity NPC14608
0.5769 Remote Similarity NPC147212
0.5758 Remote Similarity NPC273054
0.5758 Remote Similarity NPC228727
0.5758 Remote Similarity NPC280532
0.575 Remote Similarity NPC106819
0.5714 Remote Similarity NPC208021
0.5714 Remote Similarity NPC8187
0.5714 Remote Similarity NPC185768
0.5714 Remote Similarity NPC33928
0.5667 Remote Similarity NPC211250
0.5667 Remote Similarity NPC166804
0.5667 Remote Similarity NPC230726
0.5667 Remote Similarity NPC190117

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC289974 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
0.6 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5667 Remote Similarity NPD57 Approved

Structure

External Identifiers

PubChem CID   11552
ChEMBL   CHEMBL18360
ZINC  

Physicochemical Properties

Molecular Weight:  86.07
ALogP:  0.4153
MLogP:  1.9
XLogP:  1.664
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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