1,5-Anhydro-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

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Internal ID	ef4698eb-2e99-40db-b2f7-57bca9bf803c
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
IUPAC Name	(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	C1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric)	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
InChI Key	MPCAJMNYNOGXPB-SLPGGIOYSA-N
Popularity	1,604 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₅
Molecular Weight	164.16 g/mol
Exact Mass	164.06847348 g/mol
Topological Polar Surface Area (TPSA)	90.20 Å²
XlogP	-2.10
Atomic LogP (AlogP)	-2.54
H-Bond Acceptor	5
H-Bond Donor	4
Rotatable Bonds	1

Synonyms

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154-58-5

1,5-Anhydroglucitol

1,5-ANHYDROSORBITOL

1,5-Anhydro-D-sorbitol

Aceritol

1-Deoxy-D-glucopyranose

1-Deoxy-D-glucose

Glucitol, 1,5-anhydro-

D-Glucitol, 1,5-anhydro-

(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

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	-	0.8822	88.22%
Caco-2	-	0.9456	94.56%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6497	64.97%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9719	97.19%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9808	98.08%
CYP3A4 substrate	-	0.6986	69.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7802	78.02%
CYP3A4 inhibition	-	0.9567	95.67%
CYP2C9 inhibition	-	0.9624	96.24%
CYP2C19 inhibition	-	0.9380	93.80%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9566	95.66%
CYP2C8 inhibition	-	0.9886	98.86%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8689	86.89%
Skin irritation	-	0.8324	83.24%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6134	61.34%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8906	89.06%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8106	81.06%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	-	0.8844	88.44%
Androgen receptor binding	-	0.8433	84.33%
Thyroid receptor binding	-	0.7428	74.28%
Glucocorticoid receptor binding	-	0.7307	73.07%
Aromatase binding	-	0.8666	86.66%
PPAR gamma	-	0.8709	87.09%
Honey bee toxicity	-	0.8497	84.97%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.9406	94.06%

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	95.86%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	94.79%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL3589	P55263	Adenosine kinase	88.29%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.49%	97.25%

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.