NPASS Natural Product

Natural Product: NPC250476

Natural Product ID:	NPC250476
Common Name:	4-Methoxy-1-Methylquinolin-2-One
IUPAC Name:	4-methoxy-1-methylquinolin-2-one
Synonyms:
Molecular Formula:	C11H11NO2
Standard InCHIKey:	SPBLFONLHXBBQE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H11NO2/c1-12-9-6-4-3-5-8(9)10(14-2)7-11(12)13/h3-7H,1-2H3
Canonical SMILES:	COc1cc(=O)n(c2c1cccc2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota	UNPD*
NPO10659	Helminthosporium victoriae	Species	Massarinaceae	Eukaryota	UNPD*
NPO10960	Machilus odoratissima	Species	Lauraceae	Eukaryota	UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota	UNPD*
NPO11135	Sideritis perfoliata	Species	Lamiaceae	Eukaryota	UNPD*
NPO1117	Hypholoma capnoides	Species	Strophariaceae	Eukaryota	UNPD*
NPO11293	Naja naja	Species	Elapidae	Eukaryota	UNPD*
NPO11430	Inula grantioides	Species	Asteraceae	Eukaryota	UNPD*
NPO11465	Arachniodes mutica	Species	Dryopteridaceae	Eukaryota	UNPD*
NPO12048	Streptomyces griseocarneus	Species	Streptomycetaceae	Bacteria	UNPD*

Showing 1 to 10 of 97 entries

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Biological Activity

Activity Type	# Activity
IC50	3
Potency	4

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

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1043	Individual Protein	Glycoprotein hormones alpha chain	Homo sapiens	Potency		2238.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	50000	nM	18211005
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		794.3	nM	PubChem BioAssay data set
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	160000	nM	22093759
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set

Showing 1 to 6 of 6 entries

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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 NPC250476 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	129
0.1-0.2	1883
0.2-0.3	7017
0.3-0.4	5736
0.4-0.5	11869
0.5-0.6	3774
0.6-0.7	453
0.7-0.8	24
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6322	Remote Similarity	NPC473815
0.6324	Remote Similarity	NPC287208
0.6331	Remote Similarity	NPC285941
0.6333	Remote Similarity	NPC5374
0.6339	Remote Similarity	NPC268077

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 NPC250476 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	633
0.2-0.3	1048
0.3-0.4	646
0.4-0.5	3067
0.5-0.6	3065
0.6-0.7	538
0.7-0.8	32
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6375	Remote Similarity	NPD2326	Approved
0.6376	Remote Similarity	NPD2470	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD1344	Phase 2
0.6379	Remote Similarity	NPD5188	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD1477	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	182073
ChEMBL	CHEMBL402069
ZINC

Physicochemical Properties

Molecular Weight:	189.08
ALogP:	-0.67
MLogP:	2.34
XLogP:	2.224
# Rotatable Bonds:	3
Polar Surface Area:	29.54
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	14

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