NPASS Natural Product

Natural Product: NPC19576

Natural Product ID:	NPC19576
Common Name:	Pyroglutamic Acid
IUPAC Name:	(2S)-5-oxopyrrolidine-2-carboxylic acid
Synonyms:	Pidolic Acid
Molecular Formula:	C5H7NO3
Standard InCHIKey:	ODHCTXKNWHHXJC-VKHMYHEASA-N
Standard InCHI:	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
Canonical SMILES:	OC(=O)[C@@H]1CCC(=N1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10000	Rehmanniae radix praeparata	NA	NA	NA	TCMSP*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*
NPO12875	Pleione yunnanensis	Species	Orchidaceae	Eukaryota	TM-MC*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota	TM-MC*
NPO17553	Pleione bulbocodioides	Species	Orchidaceae	Eukaryota	TM-MC*
NPO1756	Cremastra appendiculata	Species	Orchidaceae	Eukaryota	TM-MC*
NPO28265	Morus alba	Species	Moraceae	Eukaryota	TM-MC*
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota	TM-MC*
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	TM-MC*
NPO29692	Isatidis folium	NA	NA	NA	TCMSP*

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Biological Activity

Activity Type	# Activity
AC50	2
Others	4
Potency	10

Activity Type	# Activity
Individual Protein	3
Organism	5
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	67	%	17045703
NPT2	Others	Unspecified		Potency		16.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5309.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		84.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2391.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3981.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		2238.7	nM	PubChem BioAssay data set
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	0.69		17045703

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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 NPC19576 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	193
0.1-0.2	18103
0.2-0.3	10571
0.3-0.4	1472
0.4-0.5	321
0.5-0.6	158
0.6-0.7	54
0.7-0.8	10
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC118429
0.5634	Remote Similarity	NPC478256
0.5636	Remote Similarity	NPC291186
0.5636	Remote Similarity	NPC167986
0.5636	Remote Similarity	NPC276294

Showing 1 to 5 of 105 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 NPC19576 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	61
0.1-0.2	5418
0.2-0.3	2738
0.3-0.4	634
0.4-0.5	204
0.5-0.6	68
0.6-0.7	27
0.7-0.8	6
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5606	Remote Similarity	NPD9014	Approved
0.5616	Remote Similarity	NPD9109	Discontinued
0.5616	Remote Similarity	NPD366	Approved
0.5636	Remote Similarity	NPD8804	Approved
0.5636	Remote Similarity	NPD8805	Approved

Showing 1 to 5 of 55 entries

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Structure

External Identifiers

PubChem CID	7405
ChEMBL	CHEMBL397976
ZINC

Physicochemical Properties

Molecular Weight:	129.04
ALogP:	-0.7317
MLogP:	1.57
XLogP:	-0.647
# Rotatable Bonds:	3
Polar Surface Area:	69.89
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	9

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