2-Phenylethyl 3,4,5-trimethoxybenzoate

Details

• Internal ID: aecea074-eebd-42dc-9bc3-bab35a830a0f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
• IUPAC Name: 2-phenylethyl 3,4,5-trimethoxybenzoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C(=O)OCCC2=CC=CC=C2
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C(=O)OCCC2=CC=CC=C2
• InChI: InChI=1S/C18H20O5/c1-20-15-11-14(12-16(21-2)17(15)22-3)18(19)23-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
• InChI Key: YKNLIFSOJRQDDZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8357	83.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9285	92.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7490	74.90%
P-glycoprotein inhibitior	+	0.6272	62.72%
P-glycoprotein substrate	-	0.8628	86.28%
CYP3A4 substrate	-	0.5241	52.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7357	73.57%
CYP3A4 inhibition	-	0.7308	73.08%
CYP2C9 inhibition	+	0.6943	69.43%
CYP2C19 inhibition	+	0.8543	85.43%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	+	0.8721	87.21%
CYP2C8 inhibition	+	0.8798	87.98%
CYP inhibitory promiscuity	+	0.6157	61.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.9765	97.65%
Eye irritation	+	0.7066	70.66%
Skin irritation	-	0.9059	90.59%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6658	66.58%
Micronuclear	-	0.6834	68.34%
Hepatotoxicity	-	0.5441	54.41%
skin sensitisation	-	0.9325	93.25%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.8878	88.78%
Acute Oral Toxicity (c)	III	0.8071	80.71%
Estrogen receptor binding	+	0.8300	83.00%
Androgen receptor binding	+	0.6727	67.27%
Thyroid receptor binding	+	0.5762	57.62%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	-	0.6354	63.54%
PPAR gamma	-	0.5274	52.74%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6782	67.82%
Fish aquatic toxicity	+	0.9352	93.52%

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	97.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.30%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.00%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.91%	98.75%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	85.14%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.45%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.99%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.72%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.59%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.56%	90.00%

Plants that contains it

• Eucalyptus aggregata

Cross-Links

• PubChem: 78776771
• LOTUS: LTS0034380
• wikiData: Q105349784