NPASS Natural Product

Natural Product: NPC274538

Natural Product ID:	NPC274538
Common Name:	Trimethylamine Hydrochloride
IUPAC Name:	N,N-dimethylmethanamine;hydrochloride
Synonyms:	Trimethylamine HCl
Molecular Formula:	C3H9N.ClH
Standard InCHIKey:	SZYJELPVAFJOGJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H
Canonical SMILES:	CN(C)C.Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO30810	Buthus martensi	Species	Buthidae	Eukaryota	HerDing*
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	HerDing*
NPO6336	Asarum sieboldii	Species	Aristolochiaceae	Eukaryota	HerDing*

Biological Activity

Activity Type	# Activity
Others	1
Potency	1

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	>	1000		18434165
NPT2	Others	Unspecified		Potency		44288.1	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 NPC274538 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	28464
0.1-0.2	2200
0.2-0.3	170
0.3-0.4	38
0.4-0.5	10
0.5-0.6	4
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC246534
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 NPC274538 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7624
0.1-0.2	1311
0.2-0.3	162
0.3-0.4	47
0.4-0.5	16
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6875	Remote Similarity	NPD8816	Approved

Structure

External Identifiers

PubChem CID	10313079;12698377;11649;74764573
ChEMBL	CHEMBL450057
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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