NPASS Natural Product

Natural Product: NPC300325

Natural Product ID:	NPC300325
Common Name:	Carbamic Acid
IUPAC Name:	azaniumylformate
Synonyms:	Carbamic Acid
Molecular Formula:	CH3NO2
Standard InCHIKey:	KXDHJXZQYSOELW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
Canonical SMILES:	NC(=O)O
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
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria				PMID[21988831]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	67000	nM	10508425

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 NPC300325 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	28331
0.1-0.2	2280
0.2-0.3	237
0.3-0.4	34
0.4-0.5	5
0.5-0.6	2
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
0.5714	Remote Similarity	NPC327795

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC300325 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7971
0.1-0.2	1003
0.2-0.3	146
0.3-0.4	18
0.4-0.5	20
0.5-0.6	3
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
0.5714	Remote Similarity	NPD9748	Approved
0.5714	Remote Similarity	NPD9749	Approved
0.5714	Remote Similarity	NPD9746	Approved

Structure

External Identifiers

PubChem CID	57418154;277;18358786
ChEMBL	CHEMBL125278
ZINC

Physicochemical Properties

Molecular Weight:	61.02
ALogP:	-0.2327
MLogP:	1.24
XLogP:	-0.958
# Rotatable Bonds:	2
Polar Surface Area:	63.32
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	4

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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