2-[(3,4-Dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: b8d6093c-f92d-48be-a9c1-8c21bb9c7b37
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O)OC
• InChI: InChI=1S/C15H22O8/c1-20-9-4-3-8(5-10(9)21-2)7-22-15-14(19)13(18)12(17)11(6-16)23-15/h3-5,11-19H,6-7H2,1-2H3
• InChI Key: IRZNSDOJKREJKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₈
• Molecular Weight: 330.33 g/mol
• Exact Mass: 330.13146766 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.98
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8367	83.67%
Caco-2	-	0.7402	74.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6229	62.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8954	89.54%
P-glycoprotein inhibitior	-	0.9220	92.20%
P-glycoprotein substrate	-	0.8365	83.65%
CYP3A4 substrate	-	0.5115	51.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7928	79.28%
CYP3A4 inhibition	-	0.8971	89.71%
CYP2C9 inhibition	-	0.8755	87.55%
CYP2C19 inhibition	-	0.8560	85.60%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.8726	87.26%
CYP2C8 inhibition	+	0.6109	61.09%
CYP inhibitory promiscuity	-	0.6843	68.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6959	69.59%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.8545	85.45%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4760	47.60%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	-	0.8449	84.49%
skin sensitisation	-	0.8702	87.02%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7045	70.45%
Acute Oral Toxicity (c)	III	0.7720	77.20%
Estrogen receptor binding	-	0.7480	74.80%
Androgen receptor binding	-	0.6050	60.50%
Thyroid receptor binding	-	0.5658	56.58%
Glucocorticoid receptor binding	-	0.5686	56.86%
Aromatase binding	-	0.6647	66.47%
PPAR gamma	-	0.7339	73.39%
Honey bee toxicity	-	0.8297	82.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	-	0.6095	60.95%

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	97.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.87%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.88%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.35%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.37%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.96%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	83.84%	90.20%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.25%	97.36%
CHEMBL2535	P11166	Glucose transporter	81.56%	98.75%

Plants that contains it

• Cucurbita pepo

Cross-Links

• PubChem: 73805099
• LOTUS: LTS0247045
• wikiData: Q105119320