Hexose

Details

• Internal ID: 18c0410e-ddb2-41c3-9e55-449e15f809f6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: 6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C1C(C(C(C(O1)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
• InChI Key: WQZGKKKJIJFFOK-UHFFFAOYSA-N
• Popularity: 1,761 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₆
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.06338810 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -3.22
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• hexopyranoside
• Hexose
• 6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• Curdlan
• 42752-07-8
• D-(+)-Mannose
• D-Mannose-1-C-d
• D-[5-2H]glucose
• D-[4-2H]galactose
• D-Mannose-6-13C
• D-[5-13C]glucose
• D-[3-13C]galactose
• D-[5-13C]galactose
• D-[1-13c,1-2h]glucose
• ALPHA-D-GLUCOSEANHYDROUS
• D-[11-13C]TALOSE
• DTXSID80858960
• NSC8102
• D-[4-2H]glucose
• Glucose Oxidase from Aspergillus niger,
• D-[2-2H]galactose
• D-GLUCOSE-2-D 97 ATOM % D
• D-[1-13C]gulose
• D-[3-13C]glucose
• L-[2-13C]glucose
• alpha-D-Glucopyranose-1,2-13C2 (9CI)
• D-[6-13C,6,6'-2H2]GLUCOSE
• L-[UL-13C6]galactose
• D-[3-2H]GLUCOSE
• BETA-D-GLUCOSE (CONTAINS ALPHA-D-GLUCOSE)
• D-[1,6-13C2,6,6'-2H2]GLUCOSE
• L-(-)-ALLOSE
• D-[3-2H]GALACTOSE
• 35669-34-2
• 478529-30-5
• 478529-73-6
• D-[2,5-13C2]glucose
• D-[4,5-13C2]glucose
• D-[4,6-13C2]glucose
• D-[1,2-13C2]galactose
• D-hexose
• Hexopyranose #
• 39392-62-6
• a-D-Glucopyranose
• .alpha.-D-Glucose
• 478518-63-7
• 478529-45-2
• 54724-00-4
• D(+)-Talose
• D-Glucose-2-13C
• B-D-ALLOPYRANOSE
• .alpha.-D-Glucopyranose
• (2S,3R,4S,5R,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
• 157171-80-7
• 201136-45-0
• 288846-86-6
• 478518-56-8
• 478518-66-0
• 478518-71-7
• 478529-31-6
• 478529-46-3
• 56570-89-9
• 83379-36-6
• an aldopyranose
• a pyranose
• NSC-8102
• Unknown Hexose
• MFCD00064122
• MFCD00066772
• NSC-144657
• Allopyranose, D-
• 115973-81-4
• 23403-54-5
• 26655-34-5
• 287100-64-5
• 478518-58-0
• 478518-70-6
• 478519-05-0
• 478529-33-8
• 478529-48-5
• 478529-49-6
• 70849-16-0
• 70849-25-1
• 70849-29-5
• 70849-30-8
• 86595-19-9
• 9001-37-0
• Carboxymethyl glucan
• D-glucose anhydrous
• Unknown Hexopyranose
• .alpha.-d-Galactose
• Unknown Hexopyranoside
• GALACTOSE, (D)
• 6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol
• MolMap_000072
• (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SCHEMBL34307
• (2R,3S,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
• CarboxyMethyl-ss-1,3-D-Glucan
• SCHEMBL20094856
• SCHEMBL21123450
• SCHEMBL23758905
• CHEBI:18133
• DTXCID10196988
• DTXCID40202844
• CHEBI:167473
• HMS3373C02
• HMS3373E09
• HMS3744K13
• 29696-75-1
• 579-36-2
• 9010-72-4
• 9031-11-2
• BBL012219
• NSC144657
• NSC274237
• NSC287045
• STL163560
• AKOS000119941
• AKOS037503714
• CCG-272298
• NSC-287045
• SB44851
• SB45285
• SB47940
• SY008815
• SY015251
• SY057403
• VS-03240
• 6-methyloltetrahydropyran-2,3,4,5-tetrol
• FT-0620872
• FT-0622903
• FT-0624357
• FT-0624557
• FT-0626726
• FT-0627820
• FT-0636415
• FT-0639543
• FT-0658143
• FT-0661493
• FT-0668994
• FT-0694932
• FT-0695367
• FT-0772988
• FT-0773891
• EN300-33349
• C00738
• 51DB4B86-692B-40EA-A7AD-4B20C8174CBE
• D-(+)-Galactose (animal-origin free, vegetal-derived)
• (3R,4S,5R,6R)-6-(Hydroxymethyl)(613C)oxane-2,3,4,5-tetrol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9302	93.02%
Caco-2	-	0.9596	95.96%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6869	68.69%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9797	97.97%
P-glycoprotein inhibitior	-	0.9764	97.64%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.7215	72.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9663	96.63%
CYP2C9 inhibition	-	0.9656	96.56%
CYP2C19 inhibition	-	0.9619	96.19%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.9808	98.08%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.9725	97.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7079	70.79%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.8722	87.22%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6425	64.25%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9255	92.55%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4783	47.83%
Acute Oral Toxicity (c)	IV	0.6206	62.06%
Estrogen receptor binding	-	0.9254	92.54%
Androgen receptor binding	-	0.7709	77.09%
Thyroid receptor binding	-	0.6626	66.26%
Glucocorticoid receptor binding	-	0.8363	83.63%
Aromatase binding	-	0.8221	82.21%
PPAR gamma	-	0.8546	85.46%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.9256	92.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	91.94%	95.93%
CHEMBL3589	P55263	Adenosine kinase	88.61%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.54%	86.92%

Plants that contains it

• Smilax glabra

Cross-Links

• PubChem: 206
• NPASS: NPC295644