2-(3,4,5-Trimethoxyphenyl)phenol

Details

• Internal ID: b25083da-a180-4439-a3bc-66ebfd45b9c1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(3,4,5-trimethoxyphenyl)phenol
• InChI: InChI=1S/C15H16O4/c1-17-13-8-10(9-14(18-2)15(13)19-3)11-6-4-5-7-12(11)16/h4-9,16H,1-3H3
• InChI Key: FKOIGOIMEKSAON-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8882	88.82%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8847	88.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9474	94.74%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6701	67.01%
P-glycoprotein inhibitior	-	0.8319	83.19%
P-glycoprotein substrate	-	0.9308	93.08%
CYP3A4 substrate	-	0.5658	56.58%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.9415	94.15%
CYP2C19 inhibition	+	0.5994	59.94%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	+	0.5492	54.92%
CYP2C8 inhibition	+	0.8022	80.22%
CYP inhibitory promiscuity	+	0.6534	65.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.5469	54.69%
Eye corrosion	-	0.9752	97.52%
Eye irritation	+	0.8429	84.29%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4154	41.54%
Micronuclear	-	0.5167	51.67%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9092	90.92%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4499	44.99%
Acute Oral Toxicity (c)	III	0.6352	63.52%
Estrogen receptor binding	+	0.8573	85.73%
Androgen receptor binding	+	0.5300	53.00%
Thyroid receptor binding	+	0.7475	74.75%
Glucocorticoid receptor binding	+	0.5866	58.66%
Aromatase binding	+	0.7719	77.19%
PPAR gamma	-	0.5284	52.84%
Honey bee toxicity	-	0.9072	90.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6651	66.51%
Fish aquatic toxicity	+	0.9600	96.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.14%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.78%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.52%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.97%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.63%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	83.80%	90.20%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL5903	Q04771	Activin receptor type-1	81.64%	89.93%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	80.76%	89.32%

Plants that contains it

• Berberis koreana

Cross-Links

• PubChem: 44605717
• LOTUS: LTS0187532
• wikiData: Q104996710