(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol

Details

• Internal ID: 585e2fdf-10c6-471e-80c1-4566bfdb80f6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C10H20O6/c1-5(2)4-15-10-9(14)8(13)7(12)6(3-11)16-10/h5-14H,3-4H2,1-2H3/t6-,7-,8+,9-,10-/m1/s1
• InChI Key: MJQQYLKJAGVSNG-HOTMZDKISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₆
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.54
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9118	91.18%
Caco-2	-	0.8811	88.11%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7911	79.11%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9853	98.53%
P-glycoprotein inhibitior	-	0.9413	94.13%
P-glycoprotein substrate	-	0.9729	97.29%
CYP3A4 substrate	-	0.5875	58.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9576	95.76%
CYP2C9 inhibition	-	0.9110	91.10%
CYP2C19 inhibition	-	0.9135	91.35%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.9275	92.75%
CYP2C8 inhibition	-	0.9758	97.58%
CYP inhibitory promiscuity	-	0.9495	94.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6731	67.31%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9554	95.54%
Skin irritation	-	0.8971	89.71%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6545	65.45%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.9139	91.39%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5713	57.13%
Acute Oral Toxicity (c)	III	0.5180	51.80%
Estrogen receptor binding	-	0.8211	82.11%
Androgen receptor binding	-	0.6515	65.15%
Thyroid receptor binding	+	0.5948	59.48%
Glucocorticoid receptor binding	-	0.5449	54.49%
Aromatase binding	-	0.6956	69.56%
PPAR gamma	-	0.7639	76.39%
Honey bee toxicity	-	0.8500	85.00%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.7533	75.33%

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	94.95%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.49%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.92%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.31%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.54%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.13%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.74%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.44%	99.17%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 15385692
• NPASS: NPC226137
• LOTUS: LTS0174532
• wikiData: Q105165583