Gluconic 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	39f862ae-08cb-4fc4-aa1f-8a5af41d761f
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILES (Canonical)	C(C(C(C(C(C(=O)O)O)O)O)O)O
SMILES (Isomeric)	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
InChI	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
InChI Key	RGHNJXZEOKUKBD-SQOUGZDYSA-N
Popularity	3,374 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₇
Molecular Weight	196.16 g/mol
Exact Mass	196.05830272 g/mol
Topological Polar Surface Area (TPSA)	138.00 Å²
XlogP	-3.40
Atomic LogP (AlogP)	-3.49
H-Bond Acceptor	6
H-Bond Donor	6
Rotatable Bonds	5

Synonyms

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D-gluconic acid

526-95-4

dextronic acid

maltonic acid

Glycogenic acid

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

Glosanto

Pentahydroxycaproic acid

gluconate

Gluconic acid, D-

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	-	0.5812	58.12%
Caco-2	-	0.9801	98.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7130	71.30%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9630	96.30%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9850	98.50%
P-glycoprotein inhibitior	-	0.9863	98.63%
P-glycoprotein substrate	-	0.9843	98.43%
CYP3A4 substrate	-	0.7368	73.68%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	-	0.9376	93.76%
CYP2C9 inhibition	-	0.9521	95.21%
CYP2C19 inhibition	-	0.9597	95.97%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9924	99.24%
CYP inhibitory promiscuity	-	0.9802	98.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7983	79.83%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9278	92.78%
Skin irritation	-	0.6691	66.91%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8225	82.25%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9449	94.49%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6024	60.24%
Acute Oral Toxicity (c)	IV	0.6216	62.16%
Estrogen receptor binding	-	0.8636	86.36%
Androgen receptor binding	-	0.8005	80.05%
Thyroid receptor binding	-	0.5749	57.49%
Glucocorticoid receptor binding	+	0.5482	54.82%
Aromatase binding	-	0.8933	89.33%
PPAR gamma	-	0.7812	78.12%
Honey bee toxicity	-	0.9756	97.56%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.9218	92.18%

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
CHEMBL4040	P28482	MAP kinase ERK2	98.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.85%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.42%	98.75%

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.

Arabidopsis thaliana

Cannabis sativa

Euphorbia tithymaloides

Xanthium strumarium subsp. strumarium