NPASS Natural Product

Natural Product: NPC206778

Natural Product ID:	NPC206778
Common Name:	8-Hydroxy-2-Methylnaphthalene-1,4-Dione
IUPAC Name:	8-hydroxy-2-methylnaphthalene-1,4-dione
Synonyms:
Molecular Formula:	C11H8O3
Standard InCHIKey:	ZMOIGGHUSNHCAB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3
Canonical SMILES:	O=C1C=C(C)C(=O)c2c1cccc2O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12408	Jacaranda glabra	Species	Bignoniaceae	Eukaryota	UNPD*
NPO16151	Inga oerstediana	Species	Fabaceae	Eukaryota	UNPD*
NPO20540	Berrya mollis	Species	Malvaceae	Eukaryota	UNPD*
NPO21511	Gutierrezia texana	Species	Asteraceae	Eukaryota	UNPD*
NPO22129	Dracocephalum peregrinum	Species	Lamiaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
GI50	69

Activity Type	# Activity
Cell Line	69

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	3019.95	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	473.15	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	935.41	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	4265.8	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	14321.88	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	2089.3	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	1555.97	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	4246.2	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	2098.94	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	1879.32	nM	PubChem BioAssay data set

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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 NPC206778 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	201
0.1-0.2	1255
0.2-0.3	2468
0.3-0.4	6378
0.4-0.5	7163
0.5-0.6	5107
0.6-0.7	6077
0.7-0.8	1920
0.8-0.85	203
0.85-0.9	90
0.9-0.95	23
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8268	Intermediate Similarity	NPC84672
0.8268	Intermediate Similarity	NPC69424
0.8268	Intermediate Similarity	NPC473787
0.8268	Intermediate Similarity	NPC176130
0.8268	Intermediate Similarity	NPC78364

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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 NPC206778 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	239
0.1-0.2	1010
0.2-0.3	1254
0.3-0.4	2543
0.4-0.5	2324
0.5-0.6	1247
0.6-0.7	456
0.7-0.8	78
0.8-0.85	7
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6593	Remote Similarity	NPD2286	Discontinued
0.6593	Remote Similarity	NPD17	Approved
0.6593	Remote Similarity	NPD1778	Approved
0.6596	Remote Similarity	NPD7008	Discontinued
0.6596	Remote Similarity	NPD5952	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	375105
ChEMBL	CHEMBL1988478
ZINC

Physicochemical Properties

Molecular Weight:	188.05
ALogP:	-0.1804
MLogP:	2.34
XLogP:	0.756
# Rotatable Bonds:	2
Polar Surface Area:	54.37
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	14

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