NPASS Natural Product

Natural Product: NPC109241

Natural Product ID:	NPC109241
Common Name:	2-(4-Methoxyphenyl)Propanoic Acid
IUPAC Name:	2-(4-methoxyphenyl)propanoic acid
Synonyms:
Molecular Formula:	C10H12O3
Standard InCHIKey:	KBDLTYNZHQRMQC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H12O3/c1-7(10(11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,11,12)
Canonical SMILES:	COc1ccc(cc1)C(C(=O)O)C
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
NPO12011	Crataegus pinnatifida	Species	Rosaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Protein Family	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3781	Protein Family	Interleukin-8 receptors, CXCR1/CXCR2	Homo sapiens	Inhibition	=	34	%	15974585

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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 NPC109241 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	157
0.1-0.2	917
0.2-0.3	2061
0.3-0.4	5025
0.4-0.5	8369
0.5-0.6	3176
0.6-0.7	8520
0.7-0.8	2548
0.8-0.85	101
0.85-0.9	13
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7851	Intermediate Similarity	NPC42657
0.7851	Intermediate Similarity	NPC234956
0.7857	Intermediate Similarity	NPC12870
0.7857	Intermediate Similarity	NPC71525
0.7857	Intermediate Similarity	NPC12022

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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 NPC109241 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	884
0.2-0.3	1195
0.3-0.4	2195
0.4-0.5	2303
0.5-0.6	1392
0.6-0.7	769
0.7-0.8	239
0.8-0.85	16
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7105	Intermediate Similarity	NPD1564	Approved
0.7105	Intermediate Similarity	NPD1566	Phase 3
0.7105	Intermediate Similarity	NPD1565	Approved
0.7111	Intermediate Similarity	NPD230	Phase 1
0.7111	Intermediate Similarity	NPD1899	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	257576
ChEMBL	CHEMBL370087
ZINC

Physicochemical Properties

Molecular Weight:	180.08
ALogP:	0.0032
MLogP:	2.23
XLogP:	1.874
# Rotatable Bonds:	6
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	13

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