2-(4-Methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxane

Details

• Internal ID: d10499e5-ccf2-4179-b1ae-adda719d8ba5
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxane
• InChI: InChI=1S/C21H26O3/c1-22-18-11-6-16(7-12-18)8-13-20-4-3-5-21(24-20)17-9-14-19(23-2)15-10-17/h6-7,9-12,14-15,20-21H,3-5,8,13H2,1-2H3
• InChI Key: SXKCFMYNSDVGSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.18819469 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8214	82.14%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8872	88.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8885	88.85%
P-glycoprotein inhibitior	+	0.6786	67.86%
P-glycoprotein substrate	-	0.8207	82.07%
CYP3A4 substrate	+	0.5135	51.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4923	49.23%
CYP3A4 inhibition	-	0.6586	65.86%
CYP2C9 inhibition	-	0.6980	69.80%
CYP2C19 inhibition	+	0.6669	66.69%
CYP2D6 inhibition	-	0.8554	85.54%
CYP1A2 inhibition	-	0.5126	51.26%
CYP2C8 inhibition	+	0.5333	53.33%
CYP inhibitory promiscuity	+	0.8183	81.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9406	94.06%
Eye irritation	-	0.8368	83.68%
Skin irritation	-	0.8424	84.24%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9462	94.62%
Micronuclear	-	0.7715	77.15%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9153	91.53%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.8299	82.99%
Acute Oral Toxicity (c)	III	0.8220	82.20%
Estrogen receptor binding	+	0.8368	83.68%
Androgen receptor binding	+	0.7530	75.30%
Thyroid receptor binding	+	0.6655	66.55%
Glucocorticoid receptor binding	+	0.6065	60.65%
Aromatase binding	+	0.6320	63.20%
PPAR gamma	-	0.4948	49.48%
Honey bee toxicity	-	0.9488	94.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8086	80.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	97.62%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.46%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.50%	92.62%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	88.63%	93.31%
CHEMBL4208	P20618	Proteasome component C5	87.95%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.04%	99.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.17%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.87%	93.99%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.69%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.70%	94.00%
CHEMBL3820	P35557	Hexokinase type IV	80.75%	91.96%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.05%	95.50%

Plants that contains it

• Centrolobium robustum

Cross-Links

• PubChem: 78160041
• LOTUS: LTS0234803
• wikiData: Q104197750