n-Propyl ferulate
| Internal ID | 33208f83-63ed-4b98-b8d8-2f8d0f807264 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CCCOC(=O)C=CC1=CC(=C(C=C1)O)OC |
| SMILES (Isomeric) | CCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| InChI | InChI=1S/C13H16O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4-7,9,14H,3,8H2,1-2H3/b7-5+ |
| InChI Key | XTSFEXUEVQUSQE-FNORWQNLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL2088764 |
| SCHEMBL17518771 |
| XTSFEXUEVQUSQE-FNORWQNLSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.8369 | 83.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8976 | 89.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9368 | 93.68% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4685 | 46.85% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.9164 | 91.64% |
| CYP3A4 substrate | - | 0.5723 | 57.23% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.8186 | 81.86% |
| CYP2C9 inhibition | - | 0.7043 | 70.43% |
| CYP2C19 inhibition | - | 0.6399 | 63.99% |
| CYP2D6 inhibition | - | 0.8730 | 87.30% |
| CYP1A2 inhibition | + | 0.5452 | 54.52% |
| CYP2C8 inhibition | + | 0.7932 | 79.32% |
| CYP inhibitory promiscuity | - | 0.7788 | 77.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7443 | 74.43% |
| Carcinogenicity (trinary) | Non-required | 0.6776 | 67.76% |
| Eye corrosion | - | 0.9649 | 96.49% |
| Eye irritation | + | 0.9085 | 90.85% |
| Skin irritation | - | 0.7962 | 79.62% |
| Skin corrosion | - | 0.9784 | 97.84% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5723 | 57.23% |
| Micronuclear | - | 0.8093 | 80.93% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.6174 | 61.74% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7830 | 78.30% |
| Acute Oral Toxicity (c) | III | 0.8148 | 81.48% |
| Estrogen receptor binding | + | 0.8989 | 89.89% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.6686 | 66.86% |
| Aromatase binding | + | 0.5992 | 59.92% |
| PPAR gamma | + | 0.5325 | 53.25% |
| Honey bee toxicity | - | 0.9660 | 96.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9488 | 94.88% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.65% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.06% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.69% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.92% | 89.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.99% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.83% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9881169 |
| LOTUS | LTS0116636 |
| wikiData | Q105341883 |