3,5-Dimethoxyphenol

Details

• Internal ID: 0d11eb53-11e3-47dc-9dff-bc95fc2d2072
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3,5-dimethoxyphenol
• InChI: InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
• InChI Key: XQDNFAMOIPNVES-UHFFFAOYSA-N
• Popularity: 166 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₃
• Molecular Weight: 154.16 g/mol
• Exact Mass: 154.062994177 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 500-99-2
• Taxicatigenin
• Phloroglucinol dimethyl ether
• Phenol, 3,5-dimethoxy-
• 1-Hydroxy-3,5-dimethoxybenzene
• MFCD00008388
• CHEBI:88715
• 23UXW8136A
• NSC-70955
• 3,5-dimethoxy phenol
• UNII-23UXW8136A
• EINECS 207-917-7
• NSC 70955
• Phenol,5-dimethoxy-
• 3,5-dimethoxy-phenol
• 3,5-Dimethoxyphenol, 99%
• SCHEMBL233829
• CHEMBL462989
• DTXSID7075426
• HMS1715K12
• NSC70955
• STR06179
• s6071
• AKOS000121581
• AM83169
• CS-W001117
• HY-W001117
• AC-11324
• SY035504
• FT-0614645
• P0320
• EN300-16614
• F17066
• A827974
• W-105986
• Q27160623
• Z56347218
• F0001-1304
• InChI=1/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7012	70.12%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8723	87.23%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9839	98.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9323	93.23%
P-glycoprotein inhibitior	-	0.9698	96.98%
P-glycoprotein substrate	-	0.9846	98.46%
CYP3A4 substrate	-	0.7444	74.44%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.8743	87.43%
CYP2C9 inhibition	-	0.9887	98.87%
CYP2C19 inhibition	-	0.7793	77.93%
CYP2D6 inhibition	-	0.9582	95.82%
CYP1A2 inhibition	-	0.5480	54.80%
CYP2C8 inhibition	-	0.8991	89.91%
CYP inhibitory promiscuity	-	0.8528	85.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5967	59.67%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	+	0.7575	75.75%
Eye irritation	+	0.9927	99.27%
Skin irritation	+	0.7806	78.06%
Skin corrosion	-	0.8733	87.33%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6589	65.89%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6484	64.84%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5319	53.19%
Acute Oral Toxicity (c)	III	0.8864	88.64%
Estrogen receptor binding	-	0.8419	84.19%
Androgen receptor binding	-	0.6938	69.38%
Thyroid receptor binding	-	0.6951	69.51%
Glucocorticoid receptor binding	-	0.8588	85.88%
Aromatase binding	-	0.6932	69.32%
PPAR gamma	-	0.7550	75.50%
Honey bee toxicity	-	0.9538	95.38%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.4471	44.71%

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	95.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.08%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.98%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.79%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.85%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 10383
• LOTUS: LTS0101826
• wikiData: Q27160623