6-Methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol

Details

• Internal ID: 518f6406-c60c-43fc-954f-598b2e7d6e50
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O
• InChI: InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3
• InChI Key: QOVCLNNAYZUHEK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₀
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.12129689 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.37
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9454	94.54%
Caco-2	-	0.9307	93.07%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7514	75.14%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9631	96.31%
P-glycoprotein inhibitior	-	0.9251	92.51%
P-glycoprotein substrate	-	0.9631	96.31%
CYP3A4 substrate	-	0.5488	54.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.9552	95.52%
CYP2C9 inhibition	-	0.9414	94.14%
CYP2C19 inhibition	-	0.9403	94.03%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.9597	95.97%
CYP2C8 inhibition	-	0.9467	94.67%
CYP inhibitory promiscuity	-	0.8688	86.88%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6926	69.26%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9868	98.68%
Skin irritation	-	0.8962	89.62%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9488	94.88%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.6643	66.43%
Acute Oral Toxicity (c)	III	0.4744	47.44%
Estrogen receptor binding	-	0.8230	82.30%
Androgen receptor binding	-	0.7725	77.25%
Thyroid receptor binding	+	0.6137	61.37%
Glucocorticoid receptor binding	-	0.7219	72.19%
Aromatase binding	+	0.6370	63.70%
PPAR gamma	-	0.5647	56.47%
Honey bee toxicity	-	0.7925	79.25%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8542	85.42%

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	91.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.62%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.75%	95.93%
CHEMBL3589	P55263	Adenosine kinase	86.34%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.05%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.79%	86.33%

Plants that contains it

• Astrotrichilia asterotricha
• Betula ermanii
• Campanula rotundifolia

Cross-Links

• PubChem: 13991148
• LOTUS: LTS0060324
• wikiData: Q105026328