NPASS Natural Product

Natural Product: NPC274876

Natural Product ID:	NPC274876
Common Name:	4-Hydroxy-5-Methoxy-2-Naphthaldehyde
IUPAC Name:	4-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Synonyms:
Molecular Formula:	C12H10O3
Standard InCHIKey:	OMMHMZUAQUNDME-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H10O3/c1-15-11-4-2-3-9-5-8(7-13)6-10(14)12(9)11/h2-7,14H,1H3
Canonical SMILES:	COc1cccc2c1c(O)cc(c2)C=O
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

Activity Type	# Activity
Cell Line	1
Organism	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	Open TG-GATES in vivo data: Organ Weight
NPT841	Organism	Leishmania major	Leishmania major	IC50	>	100000	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 NPC274876 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	216
0.1-0.2	1326
0.2-0.3	2293
0.3-0.4	6473
0.4-0.5	6754
0.5-0.6	2590
0.6-0.7	6132
0.7-0.8	4787
0.8-0.85	298
0.85-0.9	20
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8095	Intermediate Similarity	NPC470570
0.8099	Intermediate Similarity	NPC130976
0.8099	Intermediate Similarity	NPC186647
0.8102	Intermediate Similarity	NPC96024
0.8102	Intermediate Similarity	NPC282923

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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 NPC274876 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	266
0.1-0.2	1033
0.2-0.3	1212
0.3-0.4	2330
0.4-0.5	2208
0.5-0.6	1353
0.6-0.7	601
0.7-0.8	147
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6879	Remote Similarity	NPD5401	Approved
0.6882	Remote Similarity	NPD5953	Discontinued
0.6883	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD6166	Phase 2

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Structure

External Identifiers

PubChem CID	70697231
ChEMBL	CHEMBL2071232
ZINC

Physicochemical Properties

Molecular Weight:	202.06
ALogP:	-0.7045
MLogP:	2.45
XLogP:	2.283
# Rotatable Bonds:	4
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	15

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