(E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid
| Internal ID | 9ce71ea5-16a3-417a-ba41-52702f81f4f9 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids |
| IUPAC Name | (E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid |
| SMILES (Canonical) | CC(C)C(=O)OC1=C(C=C(C=C1)C=CC(=O)O)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)CC=C(C)C |
| InChI | InChI=1S/C18H22O4/c1-12(2)5-8-15-11-14(7-10-17(19)20)6-9-16(15)22-18(21)13(3)4/h5-7,9-11,13H,8H2,1-4H3,(H,19,20)/b10-7+ |
| InChI Key | PGKIDWBROVCQCD-JXMROGBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O4 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/e-3-3-3-methylbut-2-enyl-4-2-methylpropanoyloxyphenylprop-2-enoic-acid.jpg "2D Structure of (E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8165 | 81.65% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8990 | 89.90% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7103 | 71.03% |
| P-glycoprotein inhibitior | - | 0.7119 | 71.19% |
| P-glycoprotein substrate | - | 0.8296 | 82.96% |
| CYP3A4 substrate | - | 0.5769 | 57.69% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8992 | 89.92% |
| CYP3A4 inhibition | - | 0.8242 | 82.42% |
| CYP2C9 inhibition | + | 0.5477 | 54.77% |
| CYP2C19 inhibition | + | 0.6676 | 66.76% |
| CYP2D6 inhibition | - | 0.7021 | 70.21% |
| CYP1A2 inhibition | + | 0.5683 | 56.83% |
| CYP2C8 inhibition | - | 0.7119 | 71.19% |
| CYP inhibitory promiscuity | - | 0.5793 | 57.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6042 | 60.42% |
| Carcinogenicity (trinary) | Non-required | 0.7183 | 71.83% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.8157 | 81.57% |
| Skin irritation | - | 0.6439 | 64.39% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6467 | 64.67% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | + | 0.5276 | 52.76% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.6811 | 68.11% |
| Estrogen receptor binding | + | 0.7283 | 72.83% |
| Androgen receptor binding | + | 0.8218 | 82.18% |
| Thyroid receptor binding | - | 0.4903 | 49.03% |
| Glucocorticoid receptor binding | + | 0.6667 | 66.67% |
| Aromatase binding | + | 0.6929 | 69.29% |
| PPAR gamma | + | 0.6630 | 66.30% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7307 | 73.07% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.15% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.14% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.62% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.05% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.97% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.01% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.91% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.42% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.18% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.92% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.39% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.03% | 97.21% |
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compound!
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