Corynether B

Details

• Internal ID: 064aa3ec-a41d-4654-9d07-5ae93451735b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: methyl 2-(2,4-dihydroxy-6-methylphenoxy)-4-hydroxy-6-methylbenzoate
• InChI: InChI=1S/C16H16O6/c1-8-4-11(18)7-13(14(8)16(20)21-3)22-15-9(2)5-10(17)6-12(15)19/h4-7,17-19H,1-3H3
• InChI Key: SRTGAWKRXWACFD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9472	94.72%
Caco-2	+	0.8572	85.72%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7755	77.55%
OATP2B1 inhibitior	-	0.5772	57.72%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	-	0.3536	35.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5532	55.32%
P-glycoprotein inhibitior	-	0.8682	86.82%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.7720	77.20%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	-	0.7731	77.31%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.6690	66.90%
CYP2C8 inhibition	+	0.5963	59.63%
CYP inhibitory promiscuity	-	0.5529	55.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7734	77.34%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.9744	97.44%
Eye irritation	+	0.8673	86.73%
Skin irritation	-	0.7510	75.10%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6504	65.04%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.9080	90.80%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6281	62.81%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5896	58.96%
Acute Oral Toxicity (c)	III	0.5241	52.41%
Estrogen receptor binding	+	0.8271	82.71%
Androgen receptor binding	-	0.6515	65.15%
Thyroid receptor binding	+	0.5473	54.73%
Glucocorticoid receptor binding	+	0.5673	56.73%
Aromatase binding	+	0.7000	70.00%
PPAR gamma	+	0.7063	70.63%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	93.43%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.69%	99.15%
CHEMBL3194	P02766	Transthyretin	87.29%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.38%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.47%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.13%	93.65%
CHEMBL2535	P11166	Glucose transporter	83.66%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.40%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.33%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.84%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.27%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.08%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.09%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102495317
• LOTUS: LTS0199973
• wikiData: Q77384797