Natural Product: NPC246534

Natural Product ID:  NPC246534
Common Name:   Trimethylammonium
IUPAC Name:   N,N-dimethylmethanamine
Synonyms:   Trimethyl-Amine; Trimethylammonium
Molecular Formula:   C3H9N
Standard InCHIKey:  GETQZCLCWQTVFV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H9N/c1-4(2)3/h1-3H3
Canonical SMILES:  CN(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
NPO18559 Cucumaria okhotensis Species Cucumariidae Eukaryota UNPD*
NPO19673 Galanthus nivalis Species Amaryllidaceae Eukaryota UNPD*
NPO19214 Polyscias scutellaria Species Araliaceae Eukaryota UNPD*
NPO19343 Centaurea glastifolia Species Asteraceae Eukaryota UNPD*
NPO14500 Pyrus pyraster Species Rosaceae Eukaryota UNPD*
NPO10029 Prunus dulcis Species Rosaceae Eukaryota UNPD*
NPO18991 Senecio candollei Species Asteraceae Eukaryota UNPD*
NPO19801 Euphorbia armena Species Euphorbiaceae Eukaryota UNPD*
NPO19542 Grindelia havardii Species Asteraceae Eukaryota UNPD*
NPO3536 Calceolaria andina Species Calceolariaceae Eukaryota UNPD*
NPO19602 Nephelium maingayi Species Sapindaceae Eukaryota UNPD*
NPO15688 Astragalus oxyphysus Species Fabaceae Eukaryota UNPD*
NPO17557 Hydrodictyon reticulatum Species Hydrodictyaceae Eukaryota UNPD*
NPO8918 Plantago depressa Species Plantaginaceae Eukaryota UNPD*
NPO25951 Chuanxiong rhizoma NA NA NA TCMSP*
NPO20120 Asari radix et rhizoma NA NA NA TCMSP*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota TM-MC*
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota TM-MC*
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota TM-MC*
NPO2016 Asarum europaeum Species Aristolochiaceae Eukaryota UNPD*
NPO17305 Oenanthe phellandrium Species Muscicapidae Eukaryota UNPD*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TCMID*
NPO19474 Clavaria pyxidata Species Clavariaceae Eukaryota UNPD*
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-015-0840-5]
NPO16309 Semen astragali complanati NA NA NA TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine Bull Korean Chem Soc.,2010,31:483-486
NPO1902 Mesobuthus martensii Species Buthidae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[18052033]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[16401621]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[8257730]
NPO30085 Buthus martensii Species Buthidae Eukaryota TCM_Taiwan*
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota TCM_Taiwan*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO5316 Parapristipoma trilineatum Species Haemulidae Eukaryota UNPD*
NPO8884 Cuscuta reflexa Species Convolvulaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3043 Individual Protein Choline transporter Mus musculus Ki = 340016.51 nM 20637607
NPT2 Others Unspecified Potency 489.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17228.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT5418 Individual Protein Trace amine-associated receptor 5 Mus musculus EC50 = 2100 nM 10.1039/C5MD00490J

  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 NPC246534 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 NPC274538
0.9167 High Similarity NPC35268
0.6 Remote Similarity NPC226340
0.5789 Remote Similarity NPC309367
0.5789 Remote Similarity NPC329501
0.5789 Remote Similarity NPC258096

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC246534 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
0.6875 Remote Similarity NPD8816 Approved

Structure

External Identifiers

PubChem CID   1146
ChEMBL   CHEMBL439723
ZINC  

Physicochemical Properties

Molecular Weight:  59.07
ALogP:  0.3201
MLogP:  1.68
XLogP:  0.063
# Rotatable Bonds:  3
Polar Surface Area:  3.24
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

Download Data

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