D-Galacturonic Acid

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	f327f450-d270-432d-ad55-65376a39ab1e
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
IUPAC Name	(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES (Canonical)	C1(C(C(OC(C1O)O)C(=O)O)O)O
SMILES (Isomeric)	[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
InChI	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1
InChI Key	AEMOLEFTQBMNLQ-YMDCURPLSA-N
Popularity	582 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₀O₇
Molecular Weight	194.14 g/mol
Exact Mass	194.04265265 g/mol
Topological Polar Surface Area (TPSA)	127.00 Å²
XlogP	-2.30
Atomic LogP (AlogP)	-3.13
H-Bond Acceptor	6
H-Bond Donor	5
Rotatable Bonds	1

Synonyms

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D-Galactopyranuronate

D-Galactopyranuronic Acid

D-Galacturonate

D-Galacturonic Acid

GalA

Galactopyranuronate

Galactopyranuronic Acid

Galacturonic Acid

Galacuronate

(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6200	62.00%
Caco-2	-	0.9635	96.35%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6781	67.81%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9914	99.14%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.9969	99.69%
CYP3A4 substrate	-	0.7003	70.03%
CYP2C9 substrate	-	0.6068	60.68%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9770	97.70%
CYP2C19 inhibition	-	0.9793	97.93%
CYP2D6 inhibition	-	0.9713	97.13%
CYP1A2 inhibition	-	0.9586	95.86%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	0.9700	97.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7631	76.31%
Eye corrosion	-	0.9410	94.10%
Eye irritation	-	0.9320	93.20%
Skin irritation	+	0.6241	62.41%
Skin corrosion	-	0.8953	89.53%
Ames mutagenesis	-	0.8247	82.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.8487	84.87%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.7165	71.65%
skin sensitisation	-	0.8564	85.64%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6030	60.30%
Acute Oral Toxicity (c)	IV	0.4355	43.55%
Estrogen receptor binding	-	0.8214	82.14%
Androgen receptor binding	-	0.8045	80.45%
Thyroid receptor binding	-	0.6439	64.39%
Glucocorticoid receptor binding	-	0.8180	81.80%
Aromatase binding	-	0.8363	83.63%
PPAR gamma	-	0.7780	77.80%
Honey bee toxicity	-	0.8299	82.99%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.7256	72.56%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	199.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.01%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.05%	91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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