NPASS Natural Product

Natural Product: NPC322358

Natural Product ID:	NPC322358
Common Name:	3-Methoxy-Phenylacetic Acid
IUPAC Name:	2-(3-methoxyphenyl)acetic acid
Synonyms:
Molecular Formula:	C9H10O3
Standard InCHIKey:	LEGPZHPSIPPYIO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Canonical SMILES:	COc1cccc(c1)CC(=O)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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[19812218]

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Biological Activity

Activity Type	# Activity
ED50	1
LD50	1
Others	1

Activity Type	# Activity
Organism	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	-3	%	7381843
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	>	100	mg/kg	300806
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	504	mg/kg	300806

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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 NPC322358 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	166
0.1-0.2	908
0.2-0.3	2302
0.3-0.4	5613
0.4-0.5	7913
0.5-0.6	2692
0.6-0.7	8191
0.7-0.8	3012
0.8-0.85	77
0.85-0.9	14
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7803	Intermediate Similarity	NPC27407
0.7803	Intermediate Similarity	NPC208760
0.7805	Intermediate Similarity	NPC471504
0.7805	Intermediate Similarity	NPC473290
0.7807	Intermediate Similarity	NPC474603

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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 NPC322358 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	171
0.1-0.2	866
0.2-0.3	1379
0.3-0.4	2389
0.4-0.5	2130
0.5-0.6	1376
0.6-0.7	679
0.7-0.8	164
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6928	Remote Similarity	NPD7199	Phase 2
0.6929	Remote Similarity	NPD2239	Approved
0.6929	Remote Similarity	NPD2240	Approved
0.6929	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD9568	Approved

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Structure

External Identifiers

PubChem CID	15719
ChEMBL	CHEMBL345053
ZINC

Physicochemical Properties

Molecular Weight:	166.06
ALogP:	-0.2568
MLogP:	2.12
XLogP:	1.792
# Rotatable Bonds:	5
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	12

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