NPASS Natural Product

Natural Product: NPC131192

Natural Product ID:	NPC131192
Common Name:	Methylparaben
IUPAC Name:	methyl 4-hydroxybenzoate
Synonyms:	E218; Methyl P-Hydroxybenzoate; Methyl Parahydroxybenzoate; Methylparaben
Molecular Formula:	C8H8O3
Standard InCHIKey:	LXCFILQKKLGQFO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Canonical SMILES:	COC(=O)c1ccc(cc1)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	Reference
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota		UNPD*
NPO10271	Psammosilene tunicoides	Species	Caryophyllaceae	Eukaryota		TM-MC*
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota		UNPD*
NPO11081	Baccharis grandicapitulata	Species	Asteraceae	Eukaryota		UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota		UNPD*
NPO11134	Himalaiella deltoidea	Species	Asteraceae	Eukaryota		UNPD*
NPO11164	Renealmia alpinia	Species	Zingiberaceae	Eukaryota		UNPD*
NPO11248	Tachigalia paniculata	NA	NA	NA	Leaves	PMID[12444671]
NPO11430	Inula grantioides	Species	Asteraceae	Eukaryota		UNPD*
NPO11646	Morella pensylvanica	Species	Myricaceae	Eukaryota		UNPD*

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Biological Activity

Activity Type	# Activity
AC50	2
IC50	7
Ki	6
MIC	6
Others	7
Potency	28

Activity Type	# Activity
Cell Line	1
Individual Protein	21
Organism	13
Others	21

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		3162.3	nM	PubChem BioAssay data set
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	25	ug/ml	18539361
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	IC50	=	630000	nM	10869195
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		6513.1	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		19331.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		33488.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		69287.7	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		61130.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		15641.9	nM	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.25	ug/ml	18539361

Showing 1 to 10 of 53 entries

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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 NPC131192 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	167
0.1-0.2	976
0.2-0.3	2575
0.3-0.4	5908
0.4-0.5	7485
0.5-0.6	3139
0.6-0.7	7343
0.7-0.8	3063
0.8-0.85	179
0.85-0.9	38
0.9-0.95	13
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.806	Intermediate Similarity	NPC478201
0.806	Intermediate Similarity	NPC470842
0.8062	Intermediate Similarity	NPC323379
0.8062	Intermediate Similarity	NPC327204
0.8062	Intermediate Similarity	NPC262359

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 NPC131192 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	173
0.1-0.2	868
0.2-0.3	1421
0.3-0.4	2444
0.4-0.5	2201
0.5-0.6	1371
0.6-0.7	539
0.7-0.8	132
0.8-0.85	9
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6825	Remote Similarity	NPD5535	Approved
0.6831	Remote Similarity	NPD2346	Discontinued
0.6831	Remote Similarity	NPD7266	Discontinued
0.6835	Remote Similarity	NPD6355	Discontinued
0.6838	Remote Similarity	NPD2614	Approved

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Structure

External Identifiers

PubChem CID	7456
ChEMBL	CHEMBL325372
ZINC

Physicochemical Properties

Molecular Weight:	152.05
ALogP:	-0.4491
MLogP:	2.01
XLogP:	1.391
# Rotatable Bonds:	4
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	11

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