NPASS Natural Product

Natural Product: NPC139416

Natural Product ID:	NPC139416
Common Name:	1-Methylnaphthalene
IUPAC Name:	1-methylnaphthalene
Synonyms:	1-Methyl-Naphthalene; 1-Methylnaphthalene
Molecular Formula:	C11H10
Standard InCHIKey:	QPUYECUOLPXSFR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Canonical SMILES:	Cc1cccc2c1cccc2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12562	Gnaphalii affinis herba	NA	NA	NA	TCMSP*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMSP*
NPO13989	Uncaria macrophylla	Species	Rubiaceae	Eukaryota	TCMID*
NPO14650	Lobelia chinensis	Species	Campanulaceae	Eukaryota	TM-MC*
NPO16894	Achyranthis asperae herba	NA	NA	NA	TCMSP*
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	TM-MC*
NPO21889	Pollen typhae	NA	NA	NA	TCMSP*
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	TM-MC*
NPO24198	Radix cynanchi paniculati	Species	Lymnaeidae	Eukaryota	TCMSP*
NPO28985	Radix bupleuri	Species	Lymnaeidae	Eukaryota	TCMSP*

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Biological Activity

Activity Type	# Activity
IC50	5
Others	1
Potency	12

Activity Type	# Activity
Cell Line	1
Individual Protein	10
Others	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		5955.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		1122	nM	PubChem BioAssay data set
NPT1420	Individual Protein	Cytochrome P450 2A5	Mus musculus	IC50	=	24000	nM	15658857
NPT1420	Individual Protein	Cytochrome P450 2A5	Mus musculus	IC50	=	23988.33	nM	19110342
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		22196.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio	=	1.4		15658857
NPT2	Others	Unspecified		Potency		153.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		55762.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		69567.3	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 NPC139416 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	556
0.1-0.2	1844
0.2-0.3	7464
0.3-0.4	11998
0.4-0.5	7335
0.5-0.6	1280
0.6-0.7	294
0.7-0.8	51
0.8-0.85	24
0.85-0.9	22
0.9-0.95	10
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.6596	Remote Similarity	NPC221825
0.6625	Remote Similarity	NPC98976
0.6627	Remote Similarity	NPC190567
0.6628	Remote Similarity	NPC99482
0.6629	Remote Similarity	NPC191444

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 NPC139416 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	582
0.1-0.2	962
0.2-0.3	1772
0.3-0.4	3373
0.4-0.5	1705
0.5-0.6	545
0.6-0.7	175
0.7-0.8	46
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6082	Remote Similarity	NPD3020	Approved
0.6087	Remote Similarity	NPD3673	Approved
0.6087	Remote Similarity	NPD1086	Approved
0.6087	Remote Similarity	NPD1090	Approved
0.6087	Remote Similarity	NPD3672	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	7002
ChEMBL	CHEMBL383808
ZINC

Physicochemical Properties

Molecular Weight:	142.08
ALogP:	0.642
MLogP:	2.67
XLogP:	6.261
# Rotatable Bonds:	1
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	11

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