2-(4-Hydroxy-3,5-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 3704cdbe-734a-4a88-92ef-e38da7ffaaba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(4-hydroxy-3,5-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=CC(=CC(=C1O)C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1O)C)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C14H20O7/c1-6-3-8(4-7(2)10(6)16)20-14-13(19)12(18)11(17)9(5-15)21-14/h3-4,9,11-19H,5H2,1-2H3
• InChI Key: WYXNFXXHLDJBRR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₇
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7839	78.39%
Caco-2	-	0.7965	79.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7025	70.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9326	93.26%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.9728	97.28%
CYP3A4 substrate	-	0.5475	54.75%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8226	82.26%
CYP3A4 inhibition	-	0.8456	84.56%
CYP2C9 inhibition	-	0.8571	85.71%
CYP2C19 inhibition	-	0.8767	87.67%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8523	85.23%
CYP2C8 inhibition	-	0.8414	84.14%
CYP inhibitory promiscuity	-	0.6493	64.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9262	92.62%
Skin irritation	-	0.8510	85.10%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6901	69.01%
Micronuclear	-	0.5582	55.82%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8457	84.57%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.8195	81.95%
Acute Oral Toxicity (c)	III	0.7687	76.87%
Estrogen receptor binding	-	0.7646	76.46%
Androgen receptor binding	-	0.6021	60.21%
Thyroid receptor binding	+	0.5850	58.50%
Glucocorticoid receptor binding	-	0.5267	52.67%
Aromatase binding	-	0.6567	65.67%
PPAR gamma	+	0.6261	62.61%
Honey bee toxicity	-	0.8866	88.66%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.3828	38.28%

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	98.51%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.25%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.74%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.29%	97.36%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.30%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.84%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.26%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.84%	83.57%
CHEMBL4208	P20618	Proteasome component C5	80.32%	90.00%

Plants that contains it

• Picrasma quassioides

Cross-Links

• PubChem: 162846691
• LOTUS: LTS0186101
• wikiData: Q105322794