NPASS Natural Product

Natural Product: NPC151489

Natural Product ID:	NPC151489
Common Name:	Pyridin-2-Ol
IUPAC Name:	1H-pyridin-2-one
Synonyms:	SR-1C9
Molecular Formula:	C5H5NO
Standard InCHIKey:	UBQKCCHYAOITMY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
Canonical SMILES:	Oc1ccccn1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19866	Arabidopsis thaliana	Species	Brassicaceae	Eukaryota				PMID[10952545]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	2
Kd	2
Others	6

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	4
Protein Complex	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	8.6	nM	281531
NPT2	Others	Unspecified		Activity	=	11	%	281531
NPT2	Others	Unspecified		Activity	=	26	%	281531
NPT2	Others	Unspecified		Activity	=	95	%	281531
NPT3545	Individual Protein	Matrix metalloproteinase 9	Mus musculus	Inhibition	<	5	%	12127537
NPT413	Protein Complex	Neuronal acetylcholine receptor	Rattus norvegicus	Kd	=	880000	nM	4032427
NPT413	Protein Complex	Neuronal acetylcholine receptor	Rattus norvegicus	Kd	=	160000000	nM	4032427
NPT413	Protein Complex	Neuronal acetylcholine receptor	Rattus norvegicus	Inhibition	=	259	%	4032427
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	68137	nM	17944451
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	68804	nM	17944451

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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 NPC151489 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	1258
0.1-0.2	10010
0.2-0.3	4990
0.3-0.4	10183
0.4-0.5	2783
0.5-0.6	1291
0.6-0.7	300
0.7-0.8	66
0.8-0.85	3
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6379	Remote Similarity	NPC224327
0.6389	Remote Similarity	NPC45459
0.6389	Remote Similarity	NPC213308
0.6389	Remote Similarity	NPC315491
0.6393	Remote Similarity	NPC477113

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC151489 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	1202
0.2-0.3	707
0.3-0.4	2340
0.4-0.5	3128
0.5-0.6	1200
0.6-0.7	281
0.7-0.8	47
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6307	Remote Similarity	NPD2334	Discontinued
0.6309	Remote Similarity	NPD1993	Approved
0.6309	Remote Similarity	NPD1995	Approved
0.6309	Remote Similarity	NPD1994	Approved
0.6313	Remote Similarity	NPD1229	Phase 2

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	8871
ChEMBL	CHEMBL662
ZINC

Physicochemical Properties

Molecular Weight:	95.04
ALogP:	-0.4603
MLogP:	1.79
XLogP:	0.937
# Rotatable Bonds:	1
Polar Surface Area:	33.12
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	7

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