(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-methylbutoxy]oxane-3,4,5-triol

Details

• Internal ID: 38c18929-291e-455f-a4ee-b0356e4dc075
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-methylbutoxy]oxane-3,4,5-triol
• SMILES (Canonical): CCC(C)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1
• InChI Key: DMALNKYCYUUBGC-OVHRRVLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₆
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.14163842 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.15
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8254	82.54%
Caco-2	-	0.8120	81.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6920	69.20%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9618	96.18%
P-glycoprotein inhibitior	-	0.9497	94.97%
P-glycoprotein substrate	-	0.9592	95.92%
CYP3A4 substrate	-	0.5810	58.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.9174	91.74%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.8662	86.62%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.9010	90.10%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6998	69.98%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9820	98.20%
Skin irritation	-	0.8727	87.27%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6999	69.99%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7324	73.24%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6139	61.39%
Acute Oral Toxicity (c)	III	0.5630	56.30%
Estrogen receptor binding	-	0.7432	74.32%
Androgen receptor binding	-	0.6309	63.09%
Thyroid receptor binding	+	0.6081	60.81%
Glucocorticoid receptor binding	-	0.6496	64.96%
Aromatase binding	-	0.6123	61.23%
PPAR gamma	-	0.7142	71.42%
Honey bee toxicity	-	0.8042	80.42%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.5941	59.41%

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	95.78%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.54%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.10%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.04%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.62%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.29%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.20%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.25%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.37%	82.50%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 100916135
• LOTUS: LTS0121743
• wikiData: Q104984929