2-dehydro-D-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	4f83ddb3-50c6-48dc-a994-050d690bb80d
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name	(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
SMILES (Canonical)	C(C(C(C(C(=O)C(=O)O)O)O)O)O
SMILES (Isomeric)	C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O
InChI	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
InChI Key	VBUYCZFBVCCYFD-JJYYJPOSSA-N
Popularity	257 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)	135.00 Å²
XlogP	-2.90
Atomic LogP (AlogP)	-3.28
H-Bond Acceptor	6
H-Bond Donor	5
Rotatable Bonds	5

Synonyms

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669-90-9

2-dehydro-D-gluconic acid

2-Oxogluconic acid

2-Ketogluconic acid

D-arabino-2-Hexulosonic acid

2-KETOGLUCONATE

2-Oxogluconate

2-dehydro-D-gluconate

20248-27-5

(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic 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	-	0.7213	72.13%
Caco-2	-	0.9859	98.59%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7088	70.88%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9472	94.72%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9910	99.10%
P-glycoprotein inhibitior	-	0.9822	98.22%
P-glycoprotein substrate	-	0.9653	96.53%
CYP3A4 substrate	-	0.7298	72.98%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.9463	94.63%
CYP2C19 inhibition	-	0.9572	95.72%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.9220	92.20%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9892	98.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.8080	80.80%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.6292	62.92%
Skin irritation	-	0.7567	75.67%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7719	77.19%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9531	95.31%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4826	48.26%
Acute Oral Toxicity (c)	IV	0.4722	47.22%
Estrogen receptor binding	-	0.8084	80.84%
Androgen receptor binding	-	0.8321	83.21%
Thyroid receptor binding	-	0.5935	59.35%
Glucocorticoid receptor binding	-	0.6004	60.04%
Aromatase binding	-	0.8727	87.27%
PPAR gamma	-	0.8525	85.25%
Honey bee toxicity	-	0.9679	96.79%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.8797	87.97%

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	89.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.83%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.19%	100.00%

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.

Xanthium strumarium subsp. strumarium