4-[(E)-3-Methoxy-1-propenyl]phenol

Details

• Internal ID: 2ab8ce0b-7d14-4589-bf17-b9fab057cc5e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[(E)-3-methoxyprop-1-enyl]phenol
• SMILES (Canonical): COCC=CC1=CC=C(C=C1)O
• SMILES (Isomeric): COC/C=C/C1=CC=C(C=C1)O
• InChI: InChI=1S/C10H12O2/c1-12-8-2-3-9-4-6-10(11)7-5-9/h2-7,11H,8H2,1H3/b3-2+
• InChI Key: IUYKIVNLDUNOSW-NSCUHMNNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL3901240
• 4-[(E)-3-Methoxy-1-propenyl]phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9683	96.83%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7826	78.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8128	81.28%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8327	83.27%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9633	96.33%
CYP3A4 substrate	-	0.6373	63.73%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7070	70.70%
CYP3A4 inhibition	-	0.9102	91.02%
CYP2C9 inhibition	-	0.9628	96.28%
CYP2C19 inhibition	-	0.6373	63.73%
CYP2D6 inhibition	-	0.9095	90.95%
CYP1A2 inhibition	+	0.7293	72.93%
CYP2C8 inhibition	+	0.4854	48.54%
CYP inhibitory promiscuity	-	0.8143	81.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6522	65.22%
Carcinogenicity (trinary)	Non-required	0.5913	59.13%
Eye corrosion	-	0.8172	81.72%
Eye irritation	+	1.0000	100.00%
Skin irritation	-	0.5686	56.86%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7036	70.36%
Micronuclear	-	0.8760	87.60%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	+	0.8629	86.29%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6239	62.39%
Acute Oral Toxicity (c)	III	0.7940	79.40%
Estrogen receptor binding	-	0.6037	60.37%
Androgen receptor binding	+	0.5963	59.63%
Thyroid receptor binding	-	0.7792	77.92%
Glucocorticoid receptor binding	-	0.7257	72.57%
Aromatase binding	-	0.6518	65.18%
PPAR gamma	-	0.7696	76.96%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7278	72.78%

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	92.69%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	91.31%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.46%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.35%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.28%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.21%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.57%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL3194	P02766	Transthyretin	82.08%	90.71%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 12362491
• NPASS: NPC124864
• LOTUS: LTS0269655
• wikiData: Q105120919