NPASS Natural Product

Natural Product: NPC322707

Natural Product ID:	NPC322707
Common Name:	Aminocarbonyl Dihydrogen Phosphate
IUPAC Name:	phosphono carbamate
Synonyms:	Aminocarbonyl Dihydrogen Phosphate
Molecular Formula:	CH4NO5P
Standard InCHIKey:	FFQKYPRQEYGKAF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
Canonical SMILES:	OC(=N)OP(=O)(O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-012-0464-y]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[21988831]

Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	9900	nM	15745821

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 NPC322707 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	28502
0.1-0.2	2121
0.2-0.3	229
0.3-0.4	27
0.4-0.5	8
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
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC322707 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7805
0.1-0.2	1146
0.2-0.3	151
0.3-0.4	35
0.4-0.5	21
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
0.5652	Remote Similarity	NPD9768	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	278
ChEMBL	CHEMBL369105
ZINC

Physicochemical Properties

Molecular Weight:	140.98
ALogP:	0.0407
MLogP:	0.8
XLogP:	-1.251
# Rotatable Bonds:	5
Polar Surface Area:	120.65
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	8

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