Hydroxytyrosol 4'-O-glucoside

Details

• Internal ID: c0a6af72-25f0-4d68-9718-b57cbc9a5691
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2
• InChI Key: JVOQYXVFJHETKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.11581759 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.89
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8058	80.58%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9192	91.92%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.9356	93.56%
P-glycoprotein substrate	-	0.9140	91.40%
CYP3A4 substrate	-	0.5280	52.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7901	79.01%
CYP3A4 inhibition	-	0.9239	92.39%
CYP2C9 inhibition	-	0.7601	76.01%
CYP2C19 inhibition	-	0.8907	89.07%
CYP2D6 inhibition	-	0.9066	90.66%
CYP1A2 inhibition	-	0.9068	90.68%
CYP2C8 inhibition	+	0.5090	50.90%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6651	66.51%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8798	87.98%
Skin irritation	-	0.7946	79.46%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5238	52.38%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.7921	79.21%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7218	72.18%
Acute Oral Toxicity (c)	III	0.6968	69.68%
Estrogen receptor binding	-	0.6084	60.84%
Androgen receptor binding	-	0.6568	65.68%
Thyroid receptor binding	+	0.5358	53.58%
Glucocorticoid receptor binding	-	0.5878	58.78%
Aromatase binding	-	0.5960	59.60%
PPAR gamma	+	0.6219	62.19%
Honey bee toxicity	-	0.7690	76.90%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6899	68.99%
Fish aquatic toxicity	-	0.7188	71.88%

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	96.79%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.65%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.10%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.32%	99.17%
CHEMBL3194	P02766	Transthyretin	87.93%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.91%	83.57%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.92%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.33%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	86.20%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.06%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.38%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.98%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.31%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.51%	96.95%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 14158111
• LOTUS: LTS0026209
• wikiData: Q105135869