NPASS Natural Product

Natural Product: NPC328954

Natural Product ID:	NPC328954
Common Name:	4-Phospho-D-Erythronate
IUPAC Name:	(2R,3R)-2,3-dihydroxy-4-phosphonooxybutanoic acid
Synonyms:
Molecular Formula:	C4H9O8P
Standard InCHIKey:	ZCZXOHUILRHRQJ-PWNYCUMCSA-N
Standard InCHI:	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1
Canonical SMILES:	O[C@@H]([C@H](C(=O)O)O)COP(=O)(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	Collection Location	Collection Time	Reference
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria				PMID[21988831]

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Biological Activity

Activity Type	# Activity
IC50	1
Ki	4
Others	1

Activity Type	# Activity
Individual Protein	3
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1336	Individual Protein	6-phosphogluconate dehydrogenase	Homo sapiens	Ki	=	130	nM	15189039
NPT1336	Individual Protein	6-phosphogluconate dehydrogenase	Homo sapiens	Ki	=	10700	nM	15189039
NPT2	Others	Unspecified		Ratio	=	83		15189039
NPT2	Others	Unspecified		Ki	=	130	nM	20598892
NPT2	Others	Unspecified		IC50	=	220000	nM	21236668
NPT6196	Individual Protein	6-phosphogluconate dehydrogenase, decarboxylating	Ovis aries	Ki	=	10790	nM	20598892

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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 NPC328954 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	1584
0.1-0.2	12074
0.2-0.3	11961
0.3-0.4	4611
0.4-0.5	505
0.5-0.6	99
0.6-0.7	36
0.7-0.8	6
0.8-0.85	13
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
0.5606	Remote Similarity	NPC268243
0.5625	Remote Similarity	NPC17935
0.5667	Remote Similarity	NPC317501
0.5667	Remote Similarity	NPC314821
0.5667	Remote Similarity	NPC317626

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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 NPC328954 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2648
0.1-0.2	4629
0.2-0.3	1250
0.3-0.4	428
0.4-0.5	115
0.5-0.6	53
0.6-0.7	30
0.7-0.8	0
0.8-0.85	8
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
0.5667	Remote Similarity	NPD9035	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD9036	Phase 3
0.5735	Remote Similarity	NPD897	Approved
0.5735	Remote Similarity	NPD898	Approved
0.5735	Remote Similarity	NPD896	Approved

Showing 1 to 5 of 65 entries

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Structure

External Identifiers

PubChem CID	449304
ChEMBL	CHEMBL1160945
ZINC

Physicochemical Properties

Molecular Weight:	216.00
ALogP:	-1.7524
MLogP:	0.91
XLogP:	-3.624
# Rotatable Bonds:	10
Polar Surface Area:	154.33
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	0
# Heavy Atoms:	13

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