NPASS Natural Product

Natural Product: NPC101249

Natural Product ID:	NPC101249
Common Name:	Aminolevulinic Acid
IUPAC Name:	5-azaniumyl-4-oxopentanoate
Synonyms:	Aminolevulinic Acid; Levulan
Molecular Formula:	C5H9NO3
Standard InCHIKey:	ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
Canonical SMILES:	NCC(=O)CCC(=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	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[19309105]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO21658	Saccharomyces cerevisiae	Species	Saccharomycetaceae	Eukaryota		PMID[24678285]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[21988831]

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Biological Activity

Activity Type	# Activity
IC50	7
Ki	4
Others	43
Potency	4

Activity Type	# Activity
Cell Line	34
Individual Protein	8
Organism	9
Others	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		125.9	nM	PubChem BioAssay data set
NPT1008	Individual Protein	GABA receptor rho-1 subunit	Homo sapiens	IC50	=	12900	nM	18528996
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	1570000	nM	19007111
NPT1237	Individual Protein	Oligopeptide transporter small intestine isoform	Homo sapiens	Ki	=	790000	nM	14667225
NPT1240	Individual Protein	Solute carrier family 15 member 1	Rattus norvegicus	Ki	=	2200000	nM	11007306
NPT1241	Individual Protein	Oligopeptide transporter, kidney isoform	Rattus norvegicus	Ki	=	230000	nM	11007306
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	Ratio	=	0.00048		18195063
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	Activity	=	7.5	nmol	18195063
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	5.00E-06		18195063
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	6.6	nmol	18195063

Showing 1 to 10 of 55 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 NPC101249 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	149
0.1-0.2	16916
0.2-0.3	11226
0.3-0.4	1969
0.4-0.5	415
0.5-0.6	131
0.6-0.7	72
0.7-0.8	8
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC38930
0.5614	Remote Similarity	NPC125736
0.5614	Remote Similarity	NPC315977
0.5652	Remote Similarity	NPC328457
0.566	Remote Similarity	NPC198301

Showing 1 to 5 of 127 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 NPC101249 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	5504
0.2-0.3	2523
0.3-0.4	588
0.4-0.5	225
0.5-0.6	61
0.6-0.7	34
0.7-0.8	8
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5625	Remote Similarity	NPD9676	Phase 3
0.5682	Remote Similarity	NPD7371	Approved
0.569	Remote Similarity	NPD9204	Approved
0.569	Remote Similarity	NPD9205	Approved
0.5714	Remote Similarity	NPD8803	Clinical (unspecified phase)

Showing 1 to 5 of 62 entries

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Structure

External Identifiers

PubChem CID	7048523;137
ChEMBL	CHEMBL601
ZINC

Physicochemical Properties

Molecular Weight:	131.06
ALogP:	-1.3857
MLogP:	1.57
XLogP:	-1.549
# Rotatable Bonds:	6
Polar Surface Area:	80.39
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	9

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