5-Benzofuranol, 2,3-dihydro-2-(4-methoxyphenyl)-

Details

• Internal ID: 6b996d04-eba9-48b8-87ef-1c788ddcd3cd
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
• InChI: InChI=1S/C15H14O3/c1-17-13-5-2-10(3-6-13)15-9-11-8-12(16)4-7-14(11)18-15/h2-8,15-16H,9H2,1H3
• InChI Key: HAKNZZCPMMZJOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-(4-methoxyphenyl)-2,3-dihydrobenzofuran-5-ol
• 5-Benzofuranol, 2,3-dihydro-2-(4-methoxyphenyl)-
• DTXSID20457315
• 2-(4-METHOXYPHENYL)-2,3-DIHYDRO-1-BENZOFURAN-5-OL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6803	68.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7776	77.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7938	79.38%
P-glycoprotein inhibitior	-	0.9240	92.40%
P-glycoprotein substrate	-	0.9058	90.58%
CYP3A4 substrate	+	0.5408	54.08%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	+	0.6029	60.29%
CYP3A4 inhibition	-	0.6688	66.88%
CYP2C9 inhibition	+	0.9427	94.27%
CYP2C19 inhibition	+	0.9155	91.55%
CYP2D6 inhibition	-	0.7229	72.29%
CYP1A2 inhibition	+	0.9101	91.01%
CYP2C8 inhibition	-	0.5989	59.89%
CYP inhibitory promiscuity	+	0.8414	84.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7808	78.08%
Carcinogenicity (trinary)	Warning	0.4242	42.42%
Eye corrosion	-	0.9864	98.64%
Eye irritation	+	0.6340	63.40%
Skin irritation	-	0.7125	71.25%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6662	66.62%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8755	87.55%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7156	71.56%
Acute Oral Toxicity (c)	III	0.6754	67.54%
Estrogen receptor binding	+	0.5587	55.87%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	+	0.6555	65.55%
Glucocorticoid receptor binding	-	0.5404	54.04%
Aromatase binding	+	0.6815	68.15%
PPAR gamma	+	0.6189	61.89%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8005	80.05%

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.07%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.69%	93.99%
CHEMBL4208	P20618	Proteasome component C5	86.83%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.84%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.52%	99.17%
CHEMBL3438	Q05513	Protein kinase C zeta	85.44%	88.48%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.96%	99.15%
CHEMBL2581	P07339	Cathepsin D	81.44%	98.95%

Plants that contains it

• Corsinia coriandrina

Cross-Links

• PubChem: 11160849
• LOTUS: LTS0045454
• wikiData: Q82280123