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Mesotartaric acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ab0648c8-9718-4c4e-8e04-ca31f031987b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name (2R,3S)-2,3-dihydroxybutanedioic acid
SMILES (Canonical) C(C(C(=O)O)O)(C(=O)O)O
SMILES (Isomeric) [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O
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+
InChI Key FEWJPZIEWOKRBE-XIXRPRMCSA-N
Popularity 73 references in papers

Physical and Chemical Properties

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Molecular Formula C4H6O6
Molecular Weight 150.09 g/mol
Exact Mass 150.01643791 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.12
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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meso-tartaric acid
147-73-9
erythraric acid
i-Tartaric acid
(r,s)-tartaric acid
(2R,3S)-2,3-dihydroxybutanedioic acid
Mesoweinsaeure
(2R,3S)-2,3-dihydroxysuccinic acid
Mesotartaricacid
m-tartaric acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Mesotartaric acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5220 52.20%
Caco-2 - 0.9768 97.68%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7202 72.02%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.9748 97.48%
OATP1B3 inhibitior + 0.9661 96.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9812 98.12%
P-glycoprotein inhibitior - 0.9755 97.55%
P-glycoprotein substrate - 0.9977 99.77%
CYP3A4 substrate - 0.8263 82.63%
CYP2C9 substrate + 0.5973 59.73%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.8884 88.84%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9695 96.95%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.9357 93.57%
CYP2C8 inhibition - 0.9969 99.69%
CYP inhibitory promiscuity - 0.9877 98.77%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6296 62.96%
Carcinogenicity (trinary) Non-required 0.7788 77.88%
Eye corrosion - 0.9886 98.86%
Eye irritation + 0.6353 63.53%
Skin irritation + 0.5301 53.01%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8485 84.85%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6175 61.75%
skin sensitisation - 0.9377 93.77%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.8333 83.33%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.4609 46.09%
Acute Oral Toxicity (c) III 0.8267 82.67%
Estrogen receptor binding - 0.8274 82.74%
Androgen receptor binding - 0.8527 85.27%
Thyroid receptor binding - 0.7707 77.07%
Glucocorticoid receptor binding - 0.7731 77.31%
Aromatase binding - 0.8169 81.69%
PPAR gamma - 0.7357 73.57%
Honey bee toxicity - 0.9185 91.85%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.9700 97.00%
Fish aquatic toxicity - 0.6079 60.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.77% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Parasenecio hastatus
Plantago major
Scutellaria baicalensis

Cross-Links

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PubChem 447315
NPASS NPC121018
LOTUS LTS0214562
wikiData Q63390537