2-Propen-1-ol, 3-(3,4-dimethoxyphenyl)-, benzoate

Details

• Internal ID: fcc9960c-68b6-4331-a960-2c780f8e9197
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] benzoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C=CCOC(=O)C2=CC=CC=C2)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)/C=C/COC(=O)C2=CC=CC=C2)OC
• InChI: InChI=1S/C18H18O4/c1-20-16-11-10-14(13-17(16)21-2)7-6-12-22-18(19)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3/b7-6+
• InChI Key: LFZYARKXYLJCFN-VOTSOKGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 2-Propen-1-ol, 3-(3,4-dimethoxyphenyl)-, benzoate
• 47231-76-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8083	80.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8986	89.86%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9712	97.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9241	92.41%
P-glycoprotein inhibitior	-	0.5982	59.82%
P-glycoprotein substrate	-	0.9201	92.01%
CYP3A4 substrate	-	0.5519	55.19%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	+	0.5220	52.20%
CYP2C9 inhibition	+	0.7235	72.35%
CYP2C19 inhibition	+	0.8398	83.98%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	+	0.8587	85.87%
CYP2C8 inhibition	+	0.7537	75.37%
CYP inhibitory promiscuity	+	0.8947	89.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7487	74.87%
Carcinogenicity (trinary)	Non-required	0.6614	66.14%
Eye corrosion	-	0.9707	97.07%
Eye irritation	+	0.5739	57.39%
Skin irritation	-	0.8229	82.29%
Skin corrosion	-	0.9907	99.07%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6924	69.24%
Micronuclear	+	0.5173	51.73%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.7311	73.11%
Acute Oral Toxicity (c)	III	0.7501	75.01%
Estrogen receptor binding	+	0.8482	84.82%
Androgen receptor binding	+	0.7502	75.02%
Thyroid receptor binding	+	0.5222	52.22%
Glucocorticoid receptor binding	+	0.6534	65.34%
Aromatase binding	+	0.7423	74.23%
PPAR gamma	-	0.7024	70.24%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.08%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.01%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.75%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.68%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	90.06%	90.20%
CHEMBL240	Q12809	HERG	88.55%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.87%	95.50%
CHEMBL4208	P20618	Proteasome component C5	84.00%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.80%	90.17%

Plants that contains it

• Baccharis sagittalis

Cross-Links

• PubChem: 6442637
• LOTUS: LTS0139496
• wikiData: Q105151254