NPASS Natural Product

Natural Product: NPC1037

Natural Product ID:	NPC1037
Common Name:	Oxaloacetate
IUPAC Name:	2-oxobutanedioic acid
Synonyms:	Oxaloacetate
Molecular Formula:	C4H4O5
Standard InCHIKey:	KHPXUQMNIQBQEV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Canonical SMILES:	OC(=O)CC(=O)C(=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	cerebrospinal fluid	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	urine	PMID[9869358]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cytoplasm	PMID[8579834]
NPO29118	Euonymus alatus	Species	Celastraceae	Eukaryota		TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		24625.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61317.1	nM	PubChem BioAssay data set

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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 NPC1037 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	2170
0.1-0.2	16928
0.2-0.3	9475
0.3-0.4	1937
0.4-0.5	252
0.5-0.6	82
0.6-0.7	33
0.7-0.8	11
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5636	Remote Similarity	NPC93861
0.5636	Remote Similarity	NPC61567
0.5636	Remote Similarity	NPC112224
0.5636	Remote Similarity	NPC43169
0.5636	Remote Similarity	NPC327895

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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 NPC1037 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3228
0.1-0.2	4534
0.2-0.3	925
0.3-0.4	313
0.4-0.5	84
0.5-0.6	41
0.6-0.7	24
0.7-0.8	12
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.561	Remote Similarity	NPD900	Approved
0.5714	Remote Similarity	NPD9005	Phase 3
0.5714	Remote Similarity	NPD9004	Approved
0.5714	Remote Similarity	NPD9003	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD9116	Phase 1

Showing 1 to 5 of 52 entries

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Structure

External Identifiers

PubChem CID	970
ChEMBL	CHEMBL1794791
ZINC

Physicochemical Properties

Molecular Weight:	132.01
ALogP:	-0.7086
MLogP:	1.35
XLogP:	-0.645
# Rotatable Bonds:	5
Polar Surface Area:	91.67
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	9

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