Corynether A

Details

• Internal ID: 181a00a6-6094-4905-a732-f1198e9088ea
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-(2,4-dihydroxy-6-methylphenoxy)-4-hydroxy-6-methylbenzoic acid
• InChI: InChI=1S/C15H14O6/c1-7-3-10(17)6-12(13(7)15(19)20)21-14-8(2)4-9(16)5-11(14)18/h3-6,16-18H,1-2H3,(H,19,20)
• InChI Key: ZXWOXXVHOUPFOK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9536	95.36%
Caco-2	+	0.8543	85.43%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8389	83.89%
OATP2B1 inhibitior	-	0.7008	70.08%
OATP1B1 inhibitior	+	0.9583	95.83%
OATP1B3 inhibitior	+	0.8194	81.94%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5835	58.35%
P-glycoprotein inhibitior	-	0.9170	91.70%
P-glycoprotein substrate	-	0.9717	97.17%
CYP3A4 substrate	-	0.6018	60.18%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.7525	75.25%
CYP2C9 inhibition	+	0.5539	55.39%
CYP2C19 inhibition	-	0.6966	69.66%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	-	0.5714	57.14%
CYP2C8 inhibition	+	0.4538	45.38%
CYP inhibitory promiscuity	+	0.5190	51.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.7339	73.39%
Eye corrosion	-	0.9758	97.58%
Eye irritation	+	0.9408	94.08%
Skin irritation	-	0.6490	64.90%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.7050	70.50%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6822	68.22%
Acute Oral Toxicity (c)	III	0.8241	82.41%
Estrogen receptor binding	+	0.7932	79.32%
Androgen receptor binding	-	0.5666	56.66%
Thyroid receptor binding	-	0.5725	57.25%
Glucocorticoid receptor binding	-	0.5700	57.00%
Aromatase binding	+	0.7764	77.64%
PPAR gamma	+	0.6970	69.70%
Honey bee toxicity	-	0.9375	93.75%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	94.37%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.75%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.23%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.03%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.47%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.22%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.15%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.30%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42611551
• LOTUS: LTS0148905
• wikiData: Q77497432