(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxymethyl]oxane-2,3,4,5-tetrol

Details

• Internal ID: 441d5ddc-b6a5-445b-ace0-6f5d21efc366
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxymethyl]oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C12H22O11/c13-5-3(22-11(19)9(17)7(5)15)1-21-2-4-6(14)8(16)10(18)12(20)23-4/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8+,9-,10+,11+,12-
• InChI Key: YHIHJVWMADQJKY-LXLJZWCKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -5.30
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9496	94.96%
Caco-2	-	0.8512	85.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7458	74.58%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9731	97.31%
P-glycoprotein inhibitior	-	0.9025	90.25%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.6355	63.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8291	82.91%
CYP3A4 inhibition	-	0.9502	95.02%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	-	0.8905	89.05%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.9529	95.29%
CYP2C8 inhibition	-	0.9516	95.16%
CYP inhibitory promiscuity	-	0.9073	90.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6041	60.41%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.8720	87.20%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4352	43.52%
Micronuclear	-	0.6967	69.67%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9264	92.64%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6665	66.65%
Acute Oral Toxicity (c)	IV	0.5001	50.01%
Estrogen receptor binding	-	0.8559	85.59%
Androgen receptor binding	-	0.7944	79.44%
Thyroid receptor binding	+	0.5780	57.80%
Glucocorticoid receptor binding	-	0.8070	80.70%
Aromatase binding	+	0.6222	62.22%
PPAR gamma	-	0.6195	61.95%
Honey bee toxicity	-	0.7603	76.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8444	84.44%

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	95.62%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.47%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.69%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.71%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.17%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	81.99%	83.82%
CHEMBL5957	P21589	5'-nucleotidase	81.68%	97.78%

Plants that contains it

• Acrocomia aculeata

Cross-Links

• PubChem: 11724913
• LOTUS: LTS0272469
• wikiData: Q105348420