NPASS Natural Product

Natural Product: NPC100742

Natural Product ID:	NPC100742
Common Name:	Tartaric Acid
IUPAC Name:	(2S,3S)-2,3-dihydroxybutanedioic acid
Synonyms:	E334; Tartaric Acid
Molecular Formula:	C4H6O6
Standard InCHIKey:	FEWJPZIEWOKRBE-LWMBPPNESA-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-/m0/s1
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
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*
NPO12328	Ampelopsis japonica	Species	Vitaceae	Eukaryota	TCMSP*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TM-MC*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMSP*
NPO13300	Sideritis javalambrensis	Species	Lamiaceae	Eukaryota	UNPD*
NPO13538	Harrisonia abyssinica	Species	Rutaceae	Eukaryota	UNPD*
NPO13774	Betula pendula	Species	Betulaceae	Eukaryota	UNPD*
NPO14414	Amomum micranthum	Species	Zingiberaceae	Eukaryota	UNPD*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota	TM-MC*
NPO14856	Peripterygia marginata	Species	Celastraceae	Eukaryota	UNPD*

Showing 1 to 10 of 37 entries

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Biological Activity

Activity Type	# Activity
ED50	2
IC50	2
Others	3
Potency	4

Activity Type	# Activity
Cell Line	1
Individual Protein	5
Organism	4
Protein Family	1

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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		5.2	nM	PubChem BioAssay data set
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	0	%	9986720
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	1584.9	nM	PubChem BioAssay data set
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	ED50	>	1	nM	12166940
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>>	25000	nM	12166940
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	ED50	>	1	nM	9986720
NPT460	Cell Line	MT2	Homo sapiens	LD5	>	1	nM	9986720
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT664	Protein Family	Histone deacetylase	Homo sapiens	Activity	=	90	%	19520580

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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 NPC100742 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

Showing 1 to 5 of 96 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 NPC100742 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

Showing 1 to 5 of 68 entries

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Structure

External Identifiers

PubChem CID	439655
ChEMBL	CHEMBL1200861
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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