NPASS Natural Product

Natural Product: NPC121018

Natural Product ID:	NPC121018
Common Name:	Meso-Tartrate
IUPAC Name:	(2R,3S)-2,3-dihydroxybutanedioic acid
Synonyms:	(2S,3R)-2,3-Dihydroxysuccinic Acid; Meso-Tartrate
Molecular Formula:	C4H6O6
Standard InCHIKey:	FEWJPZIEWOKRBE-XIXRPRMCSA-N
Standard InCHI:	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+
Canonical SMILES:	O[C@H]([C@@H](C(=O)O)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	Reference
NPO29546	Eriobotryae folium	NA	NA	NA	TCMSP*
NPO29566	Choerospondiatis fructus	NA	NA	NA	TCMSP*
NPO29698	Imperatae rhizoma	NA	NA	NA	TCMSP*
NPO489	Codonopsis radix	Species	Campanulaceae	Eukaryota	TCMSP*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT645	Individual Protein	D-amino-acid oxidase	Homo sapiens	IC50	>	10000000	nM	23391306
NPT646	Individual Protein	Serine racemase	Homo sapiens	IC50	=	2820000	nM	23391306
NPT647	Individual Protein	D-aspartate oxidase	Homo sapiens	IC50	=	3922000	nM	23391306

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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 NPC121018 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	1718
0.1-0.2	12193
0.2-0.3	11261
0.3-0.4	4903
0.4-0.5	625
0.5-0.6	118
0.6-0.7	34
0.7-0.8	29
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.5641	Remote Similarity	NPC82694
0.5652	Remote Similarity	NPC321569
0.566	Remote Similarity	NPC93888
0.566	Remote Similarity	NPC270805
0.5682	Remote Similarity	NPC127142

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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 NPC121018 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2827
0.1-0.2	4495
0.2-0.3	1193
0.3-0.4	423
0.4-0.5	117
0.5-0.6	49
0.6-0.7	21
0.7-0.8	28
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	8

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5641	Remote Similarity	NPD8207	Approved
0.566	Remote Similarity	NPD8624	Approved
0.5682	Remote Similarity	NPD8857	Approved
0.5682	Remote Similarity	NPD900	Approved
0.5778	Remote Similarity	NPD8597	Approved

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Structure

External Identifiers

PubChem CID	447315
ChEMBL	CHEMBL225983
ZINC

Physicochemical Properties

Molecular Weight:	150.02
ALogP:	-1.7144
MLogP:	1.24
XLogP:	-2.238
# Rotatable Bonds:	7
Polar Surface Area:	115.06
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	10

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