3-(4-Hydroxy-3-methoxyphenyl)propyl benzoate

Details

• Internal ID: 40a65df9-2a59-4434-9b66-cda5f974f119
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)propyl benzoate
• SMILES (Canonical): COC1=C(C=CC(=C1)CCCOC(=O)C2=CC=CC=C2)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCCOC(=O)C2=CC=CC=C2)O
• InChI: InChI=1S/C17H18O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-4,7-10,12,18H,5-6,11H2,1H3
• InChI Key: PNPIRUVVJOWCSW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• PNPIRUVVJOWCSW-UHFFFAOYSA-N
• (4-hydroxy-3-methoxyphenyl)-propyl benzoate
• 3-(4-hydroxy-3-methoxyphenyl)propyl benzoate
• 3-(4-hydroxy-3-methoxy-phenyl)propyl benzoate
• Benzenepropanol, 4-hydroxy-3-methoxy-, benzoate
• Benzenepropanol, 4-hydroxy-3-methoxy-, 1-benzoate
• Benzenepropanol, 4-hydroxy-3-methoxy-, .alpha.-benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.7862	78.62%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9537	95.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7861	78.61%
P-glycoprotein inhibitior	-	0.7038	70.38%
P-glycoprotein substrate	-	0.8031	80.31%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7372	73.72%
CYP3A4 inhibition	-	0.8835	88.35%
CYP2C9 inhibition	+	0.7325	73.25%
CYP2C19 inhibition	+	0.6392	63.92%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	+	0.6581	65.81%
CYP2C8 inhibition	+	0.9430	94.30%
CYP inhibitory promiscuity	-	0.6632	66.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.6836	68.36%
Eye corrosion	-	0.9785	97.85%
Eye irritation	+	0.8850	88.50%
Skin irritation	-	0.7875	78.75%
Skin corrosion	-	0.9858	98.58%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4832	48.32%
Micronuclear	-	0.6816	68.16%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.9440	94.40%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7638	76.38%
Acute Oral Toxicity (c)	III	0.8581	85.81%
Estrogen receptor binding	+	0.9453	94.53%
Androgen receptor binding	+	0.8140	81.40%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7008	70.08%
Aromatase binding	+	0.7025	70.25%
PPAR gamma	+	0.5380	53.80%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8968	89.68%

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	96.66%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.09%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.56%	95.17%
CHEMBL2535	P11166	Glucose transporter	92.51%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	91.74%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.94%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.15%	96.95%

Plants that contains it

• Croton hutchinsonianus

Cross-Links

• PubChem: 15958599
• LOTUS: LTS0167013
• wikiData: Q105212100