1-Deoxy-d-glucitol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	63758012-6930-4026-88b6-95d177184b08
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
IUPAC Name	(2R,3R,4R,5S)-hexane-1,2,3,4,5-pentol
SMILES (Canonical)	CC(C(C(C(CO)O)O)O)O
SMILES (Isomeric)	C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI	InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6+/m0/s1
InChI Key	SKCKOFZKJLZSFA-SLPGGIOYSA-N
Popularity	21 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₆H₁₄O₅
Molecular Weight	166.17 g/mol
Exact Mass	166.08412354 g/mol
Topological Polar Surface Area (TPSA)	101.00 Å²
XlogP	-2.00
Atomic LogP (AlogP)	-2.56
H-Bond Acceptor	5
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

Top

18545-96-5

(2R,3R,4R,5S)-hexane-1,2,3,4,5-pentol

SCHEMBL218934

DTXSID301316007

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5471	54.71%
Caco-2	-	0.9359	93.59%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9797	97.97%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9634	96.34%
CYP3A4 substrate	-	0.7513	75.13%
CYP2C9 substrate	-	0.8370	83.70%
CYP2D6 substrate	-	0.7713	77.13%
CYP3A4 inhibition	-	0.9295	92.95%
CYP2C9 inhibition	-	0.9337	93.37%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8710	87.10%
CYP2C8 inhibition	-	0.9966	99.66%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7573	75.73%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9616	96.16%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5476	54.76%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9507	95.07%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.8428	84.28%
Estrogen receptor binding	-	0.8768	87.68%
Androgen receptor binding	-	0.8644	86.44%
Thyroid receptor binding	-	0.7169	71.69%
Glucocorticoid receptor binding	-	0.8123	81.23%
Aromatase binding	-	0.8441	84.41%
PPAR gamma	-	0.9180	91.80%
Honey bee toxicity	-	0.9808	98.08%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.9666	96.66%

Targets

Top

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	91.66%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.47%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.32%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	87.13%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.82%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.76%	97.25%

Plants that contains it

Top

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.

Anethum graveolens

Artemisia dracunculus

Colchicum macedonicum