NPASS Natural Product

Natural Product: NPC112552

Natural Product ID:	NPC112552
Common Name:	2-Methoxy-1,4-Naphthoquinone
IUPAC Name:	2-methoxynaphthalene-1,4-dione
Synonyms:	2-Methoxy-[1,4]Naphthoquinone
Molecular Formula:	C11H8O3
Standard InCHIKey:	OBGBGHKYJAOXRR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
Canonical SMILES:	COC1=CC(=O)c2c(C1=O)cccc2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO11196	Impatiens balsamina	Species	Balsaminaceae	Eukaryota		TCMSP*
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	roots	PMID[21973054]
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	Root	PMID[21973054]
NPO29726	Impatientis semen	NA	NA	NA		TCMSP*

Showing 1 to 4 of 4 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	8
LD50	1
Others	7
Potency	29

Activity Type	# Activity
Cell Line	4
Individual Protein	19
Organism	5
Others	17

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		18356.4	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		6513.1	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT1043	Individual Protein	Glycoprotein hormones alpha chain	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT1078	Individual Protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	720	nM	18318466
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		23109.3	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		1412.5	nM	PubChem BioAssay data set
NPT159	Individual Protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency		22387.2	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	5200	nM	26638044

Showing 1 to 10 of 44 entries

Previous1 2 3 4 5Next

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 NPC112552 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	170
0.1-0.2	1087
0.2-0.3	2275
0.3-0.4	7323
0.4-0.5	9488
0.5-0.6	8310
0.6-0.7	1889
0.7-0.8	306
0.8-0.85	24
0.85-0.9	10
0.9-0.95	7
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7327	Intermediate Similarity	NPC153308
0.7345	Intermediate Similarity	NPC82899
0.7345	Intermediate Similarity	NPC79496
0.7345	Intermediate Similarity	NPC270699
0.7345	Intermediate Similarity	NPC321852

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC112552 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	1014
0.2-0.3	1138
0.3-0.4	2919
0.4-0.5	2593
0.5-0.6	1098
0.6-0.7	179
0.7-0.8	46
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6094	Remote Similarity	NPD3836	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD7003	Approved
0.6099	Remote Similarity	NPD3750	Approved
0.6102	Remote Similarity	NPD2197	Approved
0.6102	Remote Similarity	NPD2192	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	16871
ChEMBL	CHEMBL106562
ZINC

Physicochemical Properties

Molecular Weight:	188.05
ALogP:	-0.6651
MLogP:	2.34
XLogP:	2.2
# Rotatable Bonds:	2
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	14

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs