2-Phenylethyl 3,4,5-trimethoxybenzoate

Details

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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

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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

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There are no found synonyms.

2D Structure

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2D Structure of 2-Phenylethyl 3,4,5-trimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Eucalyptus aggregata

Cross-Links

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PubChem 78776771
LOTUS LTS0034380
wikiData Q105349784