2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol

Details

• Internal ID: 1f41b9d5-9220-4019-aa31-d03add728f11
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 5-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,3-dimethoxyphenol
• InChI: InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3
• InChI Key: FIUKDYRAJAEJPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.18350323 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• SCHEMBL29163797
• CHEBI:175235
• 5-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,3-dimethoxyphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	+	0.5863	58.63%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7134	71.34%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8426	84.26%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6052	60.52%
P-glycoprotein inhibitior	-	0.4675	46.75%
P-glycoprotein substrate	-	0.6860	68.60%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	+	0.4432	44.32%
CYP3A4 inhibition	+	0.6497	64.97%
CYP2C9 inhibition	-	0.6898	68.98%
CYP2C19 inhibition	+	0.7508	75.08%
CYP2D6 inhibition	-	0.7093	70.93%
CYP1A2 inhibition	+	0.6970	69.70%
CYP2C8 inhibition	+	0.5139	51.39%
CYP inhibitory promiscuity	+	0.8079	80.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7621	76.21%
Carcinogenicity (trinary)	Non-required	0.6612	66.12%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.8331	83.31%
Skin irritation	-	0.8198	81.98%
Skin corrosion	-	0.8954	89.54%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6947	69.47%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7041	70.41%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.8502	85.02%
Acute Oral Toxicity (c)	III	0.6856	68.56%
Estrogen receptor binding	+	0.6989	69.89%
Androgen receptor binding	-	0.7172	71.72%
Thyroid receptor binding	+	0.7274	72.74%
Glucocorticoid receptor binding	+	0.6565	65.65%
Aromatase binding	+	0.5984	59.84%
PPAR gamma	+	0.5408	54.08%
Honey bee toxicity	-	0.8735	87.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	97.89%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.74%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.28%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.33%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.93%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.83%	89.62%
CHEMBL4208	P20618	Proteasome component C5	88.31%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.82%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.91%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.15%	89.50%
CHEMBL2535	P11166	Glucose transporter	81.91%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.67%	86.33%

Plants that contains it

• Myristica fragrans

Cross-Links

• PubChem: 73834301
• LOTUS: LTS0000007
• wikiData: Q104995882