2-(2-Hydroxy-5-methoxyphenyl)-4-methoxyphenol

Details

• Internal ID: 30d5c831-81a3-4a79-ba41-a7bfb493b8be
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(2-hydroxy-5-methoxyphenyl)-4-methoxyphenol
• InChI: InChI=1S/C14H14O4/c1-17-9-3-5-13(15)11(7-9)12-8-10(18-2)4-6-14(12)16/h3-8,15-16H,1-2H3
• InChI Key: ZOTPRNGZOCVFQN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• ZOTPRNGZOCVFQN-UHFFFAOYSA-N
• 5,5'-dimethoxybiphenyl-2,2'-diol
• 5,5'-dimethoxy-2,2'-dihydroxybiphenyl
• 5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diol
• 2-(2-hydroxy-5-methoxyphenyl)-4-methoxyphenol
• 2,2'-dihydroxy-5,5'-dimethyoxy-1,1'-biphenyl
• 2,2'-Dihydroxyl-5,5'-dimethoxy-1,1'-biphenyl

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.8262	82.62%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9451	94.51%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6228	62.28%
P-glycoprotein inhibitior	-	0.8025	80.25%
P-glycoprotein substrate	-	0.9811	98.11%
CYP3A4 substrate	-	0.6864	68.64%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.7739	77.39%
CYP2C9 inhibition	+	0.7065	70.65%
CYP2C19 inhibition	+	0.9262	92.62%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	+	0.8622	86.22%
CYP2C8 inhibition	-	0.8565	85.65%
CYP inhibitory promiscuity	+	0.8198	81.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6502	65.02%
Carcinogenicity (trinary)	Non-required	0.5701	57.01%
Eye corrosion	-	0.9757	97.57%
Eye irritation	+	0.9865	98.65%
Skin irritation	-	0.7903	79.03%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6105	61.05%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6810	68.10%
skin sensitisation	-	0.9215	92.15%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4742	47.42%
Acute Oral Toxicity (c)	III	0.6409	64.09%
Estrogen receptor binding	+	0.9547	95.47%
Androgen receptor binding	+	0.8325	83.25%
Thyroid receptor binding	+	0.7981	79.81%
Glucocorticoid receptor binding	+	0.9314	93.14%
Aromatase binding	+	0.9009	90.09%
PPAR gamma	+	0.6469	64.69%
Honey bee toxicity	-	0.9724	97.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9757	97.57%

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	96.93%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.03%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	92.89%	91.49%
CHEMBL4208	P20618	Proteasome component C5	92.55%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.00%	91.79%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.79%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	83.41%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.09%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.77%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.00%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.39%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10014791
• LOTUS: LTS0225231
• wikiData: Q104202640