NPASS Natural Product

Natural Product: NPC193559

Natural Product ID:	NPC193559
Common Name:	Aminozooanemonin
IUPAC Name:	2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate
Synonyms:	Aminozooanemonin
Molecular Formula:	C7H11N3O2
Standard InCHIKey:	UZHLDXPPXNMSFH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12)
Canonical SMILES:	Cn1c(CC(=O)O)cn(c1=N)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
NPO27799	Agelas dispar	Species	Agelasidae	Eukaryota				PMID[9748394]

Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.5	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.5	ug/ml	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 NPC193559 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	32
0.1-0.2	15997
0.2-0.3	13142
0.3-0.4	1479
0.4-0.5	210
0.5-0.6	29
0.6-0.7	0
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	Natural Product ID
0.5976	Remote Similarity	NPC202075
0.5942	Remote Similarity	NPC10915
0.5938	Remote Similarity	NPC195448
0.5882	Remote Similarity	NPC245768
0.5732	Remote Similarity	NPC122471
0.5714	Remote Similarity	NPC304455
0.5676	Remote Similarity	NPC273037
0.561	Remote Similarity	NPC192521

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC193559 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	49
0.1-0.2	2074
0.2-0.3	5842
0.3-0.4	966
0.4-0.5	210
0.5-0.6	20
0.6-0.7	0
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
0.5976	Remote Similarity	NPD8962	Discontinued
0.5938	Remote Similarity	NPD8621	Approved

Structure

External Identifiers

PubChem CID	10080783
ChEMBL	CHEMBL442935
ZINC

Physicochemical Properties

Molecular Weight:	169.09
ALogP:	-0.9699
MLogP:	1.68
XLogP:	1.149
# Rotatable Bonds:	5
Polar Surface Area:	67.63
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	12

Download Data

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Structure MOL file
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