NPASS Natural Product

Natural Product: NPC100108

Natural Product ID:	NPC100108
Common Name:	5,8-Dimethoxy-3-Methylnaphthalen-1-Ol
IUPAC Name:	5,8-dimethoxy-3-methylnaphthalen-1-ol
Synonyms:
Molecular Formula:	C13H14O3
Standard InCHIKey:	MNKGODVTPDJAHN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H14O3/c1-8-6-9-11(15-2)4-5-12(16-3)13(9)10(14)7-8/h4-7,14H,1-3H3
Canonical SMILES:	COc1ccc(c2c1cc(C)cc2O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32707	burman diospyros burmanica	Species	NA	NA				PMID[22858297]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100000	nM	20553004
NPT2	Others	Unspecified		Ratio IC50	>	2.63		PubChem BioAssay data set
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	38000	nM	21868221

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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 NPC100108 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	239
0.1-0.2	1424
0.2-0.3	2750
0.3-0.4	8925
0.4-0.5	4176
0.5-0.6	3664
0.6-0.7	7097
0.7-0.8	2329
0.8-0.85	234
0.85-0.9	44
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.812	Intermediate Similarity	NPC241241
0.812	Intermediate Similarity	NPC200557
0.812	Intermediate Similarity	NPC69029
0.812	Intermediate Similarity	NPC108198
0.812	Intermediate Similarity	NPC294884

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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 NPC100108 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	1117
0.2-0.3	1183
0.3-0.4	2770
0.4-0.5	1884
0.5-0.6	1156
0.6-0.7	656
0.7-0.8	120
0.8-0.85	12
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6791	Remote Similarity	NPD5125	Phase 3
0.6791	Remote Similarity	NPD1751	Approved
0.6791	Remote Similarity	NPD3095	Discontinued
0.6791	Remote Similarity	NPD5126	Approved
0.68	Remote Similarity	NPD4319	Phase 2

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Structure

External Identifiers

PubChem CID	12233495
ChEMBL	CHEMBL2071229
ZINC

Physicochemical Properties

Molecular Weight:	218.09
ALogP:	0.0781
MLogP:	2.56
XLogP:	2.3
# Rotatable Bonds:	6
Polar Surface Area:	38.69
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	16

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