NPASS Natural Product

Natural Product: NPC232178

Natural Product ID:	NPC232178
Common Name:	Naphthazalin
IUPAC Name:	5,8-dihydroxynaphthalene-1,4-dione
Synonyms:	5,8-Dihydroxy-[1,4]Naphthoquinone; Naphthazalin
Molecular Formula:	C10H6O4
Standard InCHIKey:	RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
Canonical SMILES:	O=C1C=CC(=O)c2c1c(O)ccc2O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20120	Asari radix et rhizoma	NA	NA	NA				TCMSP*
NPO26892.1	Juglans mandshurica var. sieboldiana	Varieties	Juglandaceae	Eukaryota				TCM_Taiwan*

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
GI50	70
IC50	7
MIC	2
Others	13

Activity Type	# Activity
Cell Line	76
Individual Protein	6
Organism	1
Others	8
Protein Family	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50		424.62	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		150.31	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		291.74	nM	PubChem BioAssay data set
NPT1217	Individual Protein	Botulinum neurotoxin type A	Clostridium botulinum	Ratio	=	2.2	/M/s	24984937
NPT139	Cell Line	HT-29	Homo sapiens	GI50		2167.7	nM	PubChem BioAssay data set
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	MIC	=	50000	nM	9873739
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		12676.52	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		7638.36	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		753.36	nM	PubChem BioAssay data set
NPT1497	Individual Protein	Dual specificity protein phosphatase 1	Mus musculus	IC50	=	9370	nM	19028102

Showing 1 to 10 of 90 entries

Previous1 2 3 4 5…9Next

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 NPC232178 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	262
0.1-0.2	1352
0.2-0.3	2909
0.3-0.4	7883
0.4-0.5	5709
0.5-0.6	5365
0.6-0.7	5933
0.7-0.8	1284
0.8-0.85	141
0.85-0.9	42
0.9-0.95	8
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7969	Intermediate Similarity	NPC15837
0.7969	Intermediate Similarity	NPC472047
0.797	Intermediate Similarity	NPC72918
0.797	Intermediate Similarity	NPC258502
0.7971	Intermediate Similarity	NPC477409

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 NPC232178 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	305
0.1-0.2	986
0.2-0.3	1474
0.3-0.4	2832
0.4-0.5	2099
0.5-0.6	1073
0.6-0.7	339
0.7-0.8	48
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6343	Remote Similarity	NPD9568	Approved
0.6345	Remote Similarity	NPD1933	Approved
0.6352	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD2329	Discontinued
0.6364	Remote Similarity	NPD1699	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	10141
ChEMBL	CHEMBL274056
ZINC

Physicochemical Properties

Molecular Weight:	190.03
ALogP:	-1.1938
MLogP:	2.12
XLogP:	-0.388
# Rotatable Bonds:	2
Polar Surface Area:	74.6
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	14

Download Data

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