D-Quinovose

Details

• Internal ID: 1d217aec-0618-4a4a-87be-2e656ca632b4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol
• SMILES (Canonical): CC1C(C(C(C(O1)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1
• InChI Key: SHZGCJCMOBCMKK-GASJEMHNSA-N
• Popularity: 55 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₅
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.06847348 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.19
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• 6-Deoxy-D-Glucopyranoside
• 6-Deoxy-D-Glucose
• 6-Deoxy-Glucopyranose
• 6-Deoxy-Glucopyranoside
• 6-Deoxy-Glucose
• D-Qui
• D-Quinovose
• Qui
• Quinovose
• Isorhamnose
• D-Chinovose
• D-Epifucose
• D-Glucomethylose
• Isorhodeose
• 488-79-9
• d-quinovopyranose
• SCHEMBL624658
• DTXSID501313459
• C02522
• W-200612
• (3R,4S,5S,6R)-6-methyltetrahydro-2H-pyran-2,3,4,5-tetraol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7020	70.20%
Caco-2	-	0.8871	88.71%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6188	61.88%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9792	97.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9736	97.36%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.9832	98.32%
CYP3A4 substrate	-	0.6880	68.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.9227	92.27%
CYP2C9 inhibition	-	0.9723	97.23%
CYP2C19 inhibition	-	0.9775	97.75%
CYP2D6 inhibition	-	0.9736	97.36%
CYP1A2 inhibition	-	0.9489	94.89%
CYP2C8 inhibition	-	0.9890	98.90%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6951	69.51%
Eye corrosion	-	0.9154	91.54%
Eye irritation	-	0.9573	95.73%
Skin irritation	+	0.5105	51.05%
Skin corrosion	-	0.7344	73.44%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7571	75.71%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8852	88.52%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5972	59.72%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	-	0.8655	86.55%
Androgen receptor binding	-	0.9205	92.05%
Thyroid receptor binding	-	0.6341	63.41%
Glucocorticoid receptor binding	-	0.9010	90.10%
Aromatase binding	-	0.8035	80.35%
PPAR gamma	-	0.8515	85.15%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.7830	78.30%

Targets

Proven Targets:

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	85.22%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	82.60%	91.49%
CHEMBL3589	P55263	Adenosine kinase	80.56%	98.05%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 439746
• NPASS: NPC172203