NPASS Natural Product

Natural Product: NPC66757

Natural Product ID:	NPC66757
Common Name:	Dimethylformamide
IUPAC Name:	N,N-dimethylformamide
Synonyms:
Molecular Formula:	C3H7NO
Standard InCHIKey:	ZMXDDKWLCZADIW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
Canonical SMILES:	O=CN(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1144	Peucedanum alsaticum	Species	Apiaceae	Eukaryota		UNPD*
NPO10508	Gossypium sturtianum	Species	Malvaceae	Eukaryota		UNPD*
NPO8359	Phascolosoma vulgare	Species	Phascolosomatidae	Eukaryota		UNPD*
NPO3375	Cystoseira barbata	Species	Sargassaceae	Eukaryota		UNPD*
NPO7791	Rhododendron makinoi	Species	Ericaceae	Eukaryota		UNPD*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[18666198]
NPO29545	Capsici fructus	NA	NA	NA		TCMSP*

Biological Activity

Activity Type	# Activity
LD50	1
MIC	7
Others	28
Potency	8

Activity Type	# Activity
Cell Line	1
Individual Protein	10
Organism	30
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	LD10	=	1130	mg/kg/day	3712373
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	1280	mg/kg/day	3712373
NPT2703	Organism	Rhizoctonia bataticola	Rhizoctonia bataticola	IZ	=	20	mm	17959273
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	20	mm	17959273
NPT3598	Organism	Bacillus	Bacillus	IZ	=	20	mm	17959273
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	20	mm	17959273
NPT3599	Organism	Staphylococcus capitis	Staphylococcus capitis	Activity	=	10	%	19896248
NPT3599	Organism	Staphylococcus capitis	Staphylococcus capitis	Activity	=	80	%	19896248
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	39.8	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency		14125.4	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		14.1	nM	PubChem BioAssay data set
NPT637	Organism	Fusarium oxysporum	Fusarium oxysporum	MIC	=	0.3	ug/ml	10.1007/s00044-007-9047-2
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	0.4	ug/ml	10.1007/s00044-007-9047-2
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	0.3	ug/ml	10.1007/s00044-007-9047-2
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	2	%	10.1007/s00044-007-9047-2
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	0	%	10.1007/s00044-007-9047-2
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Inhibition	=	3	%	10.1007/s00044-007-9047-2
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	6	%	10.1007/s00044-007-9047-2
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.3	ug/ml	10.1007/s00044-007-9047-2
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.4	ug/ml	10.1007/s00044-007-9047-2
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.3	ug/ml	10.1007/s00044-007-9047-2
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug/ml	10.1007/s00044-007-9047-2
NPT2	Others	Unspecified		IZ	=	0	mm	24486419
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	0	mm	24486419
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0	mm	24486419
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	0	mm	24486419
NPT2	Others	Unspecified		Potency		19928.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		557	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	1.65		27316545
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	0.82		27316545
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	1		27316545
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	1.1		27316545
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	2.97		27316545

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 NPC66757 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	25892
0.1-0.2	4488
0.2-0.3	462
0.3-0.4	35
0.4-0.5	7
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	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6	Remote Similarity	NPC166294

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC66757 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6323
0.1-0.2	2495
0.2-0.3	287
0.3-0.4	43
0.4-0.5	12
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
0.6818	Remote Similarity	NPD8213	Approved

Structure

External Identifiers

PubChem CID	6228
ChEMBL	CHEMBL268291
ZINC

Physicochemical Properties

Molecular Weight:	73.05
ALogP:	-0.4991
MLogP:	1.57
XLogP:	-0.384
# Rotatable Bonds:	3
Polar Surface Area:	20.31
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	5

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