2-(2-Methoxy-5-prop-1-enylphenyl)-4-prop-1-enylphenol

Details

• Internal ID: e59737de-bdc5-491d-9bf1-0dbc0bd7f40e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(2-methoxy-5-prop-1-enylphenyl)-4-prop-1-enylphenol
• InChI: InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)16(12-14)17-13-15(7-5-2)9-11-19(17)21-3/h4-13,20H,1-3H3
• InChI Key: NKOCCEDSXFBRQY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9043	90.43%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8837	88.37%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.9113	91.13%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9050	90.50%
P-glycoprotein inhibitior	-	0.5081	50.81%
P-glycoprotein substrate	-	0.9056	90.56%
CYP3A4 substrate	-	0.5875	58.75%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.6893	68.93%
CYP3A4 inhibition	-	0.7952	79.52%
CYP2C9 inhibition	-	0.7633	76.33%
CYP2C19 inhibition	+	0.8315	83.15%
CYP2D6 inhibition	-	0.9126	91.26%
CYP1A2 inhibition	+	0.8090	80.90%
CYP2C8 inhibition	+	0.5515	55.15%
CYP inhibitory promiscuity	+	0.8434	84.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6643	66.43%
Carcinogenicity (trinary)	Non-required	0.4516	45.16%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.8450	84.50%
Skin irritation	-	0.8184	81.84%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8332	83.32%
Micronuclear	-	0.6867	68.67%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5719	57.19%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6452	64.52%
Acute Oral Toxicity (c)	III	0.8256	82.56%
Estrogen receptor binding	+	0.9665	96.65%
Androgen receptor binding	+	0.9000	90.00%
Thyroid receptor binding	+	0.8743	87.43%
Glucocorticoid receptor binding	+	0.9032	90.32%
Aromatase binding	+	0.9176	91.76%
PPAR gamma	+	0.7988	79.88%
Honey bee toxicity	-	0.9108	91.08%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9815	98.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.82%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL3194	P02766	Transthyretin	94.44%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.64%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.01%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.58%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	91.00%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.25%	89.62%
CHEMBL2535	P11166	Glucose transporter	87.09%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.91%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.28%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.52%	83.65%
CHEMBL2581	P07339	Cathepsin D	80.84%	98.95%

Plants that contains it

• Magnolia obovata

Cross-Links

• PubChem: 163022116
• LOTUS: LTS0157049
• wikiData: Q105033400