2-(Hydroxymethyl)-6-(1-phenylethoxy)oxane-3,4,5-triol

Details

• Internal ID: a22e435c-b2a7-40e6-8f00-743e2d3de956
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(1-phenylethoxy)oxane-3,4,5-triol
• SMILES (Canonical): CC(C1=CC=CC=C1)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(C1=CC=CC=C1)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C14H20O6/c1-8(9-5-3-2-4-6-9)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,8,10-18H,7H2,1H3
• InChI Key: FVJSVPNFQKQHOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₆
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.44
• 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	-	0.8963	89.63%
Caco-2	-	0.8004	80.04%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7416	74.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9641	96.41%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.9599	95.99%
CYP3A4 substrate	-	0.5969	59.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.9102	91.02%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.9373	93.73%
CYP2C8 inhibition	-	0.9431	94.31%
CYP inhibitory promiscuity	-	0.7509	75.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6814	68.14%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9664	96.64%
Skin irritation	-	0.8767	87.67%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4366	43.66%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9189	91.89%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.7633	76.33%
Acute Oral Toxicity (c)	III	0.6621	66.21%
Estrogen receptor binding	-	0.8825	88.25%
Androgen receptor binding	-	0.7338	73.38%
Thyroid receptor binding	-	0.5065	50.65%
Glucocorticoid receptor binding	-	0.6651	66.51%
Aromatase binding	-	0.8027	80.27%
PPAR gamma	-	0.6610	66.10%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.6335	63.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.69%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.64%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.38%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.42%	90.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.51%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.23%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.03%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.16%	86.33%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 73802858
• LOTUS: LTS0174441
• wikiData: Q105002507