1-(4-Methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]propane-1,3-diol

Details

• Internal ID: 5ed0e97a-ddf6-4731-80d6-e278fdcd132e
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]propane-1,3-diol
• InChI: InChI=1S/C19H22O4/c1-22-17-9-4-14(5-10-17)3-6-16(13-20)19(21)15-7-11-18(23-2)12-8-15/h3-12,16,19-21H,13H2,1-2H3
• InChI Key: IXBNQJYUCZMUCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	+	0.5768	57.68%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7814	78.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	+	0.8691	86.91%
P-glycoprotein inhibitior	-	0.6456	64.56%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	-	0.6181	61.81%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.6984	69.84%
CYP3A4 inhibition	+	0.6578	65.78%
CYP2C9 inhibition	-	0.7684	76.84%
CYP2C19 inhibition	+	0.6313	63.13%
CYP2D6 inhibition	-	0.8761	87.61%
CYP1A2 inhibition	+	0.6937	69.37%
CYP2C8 inhibition	-	0.8741	87.41%
CYP inhibitory promiscuity	+	0.7414	74.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8161	81.61%
Carcinogenicity (trinary)	Non-required	0.7661	76.61%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.6896	68.96%
Skin irritation	-	0.8410	84.10%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7624	76.24%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5696	56.96%
skin sensitisation	-	0.6777	67.77%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7967	79.67%
Acute Oral Toxicity (c)	III	0.7929	79.29%
Estrogen receptor binding	+	0.7428	74.28%
Androgen receptor binding	+	0.7334	73.34%
Thyroid receptor binding	-	0.5198	51.98%
Glucocorticoid receptor binding	+	0.6465	64.65%
Aromatase binding	+	0.7490	74.90%
PPAR gamma	+	0.6873	68.73%
Honey bee toxicity	-	0.9376	93.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9069	90.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.01%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.94%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.19%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.60%	86.92%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.51%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.47%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.14%	90.24%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.47%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	82.20%	93.31%

Plants that contains it

• Libocedrus yateensis

Cross-Links

• PubChem: 163028646
• LOTUS: LTS0111763
• wikiData: Q105122015