Cinnamyl isoferulate
| Internal ID | 88b00185-66b8-4602-b6b2-188429143bae |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)OCC=CC2=CC=CC=C2)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C/C(=O)OC/C=C/C2=CC=CC=C2)O |
| InChI | InChI=1S/C19H18O4/c1-22-18-11-9-16(14-17(18)20)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+ |
| InChI Key | CTPBHCOTQOOMTN-JPFJJCCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O4 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 115610-31-6 |
| [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| (E)-cinnamyl (E)-isoferulate |
| trans-cinnamyl-trans-isoferulate |
| CHEMBL1096900 |
| AKOS040761507 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7200 | 72.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9075 | 90.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein substrate | - | 0.9119 | 91.19% |
| CYP3A4 substrate | - | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | + | 0.6576 | 65.76% |
| CYP2C19 inhibition | - | 0.5785 | 57.85% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.5273 | 52.73% |
| CYP2C8 inhibition | + | 0.7850 | 78.50% |
| CYP inhibitory promiscuity | + | 0.6244 | 62.44% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7487 | 74.87% |
| Carcinogenicity (trinary) | Non-required | 0.6862 | 68.62% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7012 | 70.12% |
| Skin corrosion | - | 0.9832 | 98.32% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8104 | 81.04% |
| Micronuclear | + | 0.5673 | 56.73% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | + | 0.9429 | 94.29% |
| Androgen receptor binding | + | 0.8340 | 83.40% |
| Thyroid receptor binding | - | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.5733 | 57.33% |
| Aromatase binding | + | 0.9055 | 90.55% |
| PPAR gamma | - | 0.5301 | 53.01% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 98.60% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.40% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.40% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.75% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 88.55% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.37% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.26% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.91% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.23% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.40% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.54% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.49% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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