3-(4-hydroxy-3,5-dimethoxyphenyl)propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | f885635e-6fd1-4620-bbb9-4c8d11319371 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 3-(4-hydroxy-3,5-dimethoxyphenyl)propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CCCOC(=O)C=CC2=CC(=C(C=C2)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| InChI | InChI=1S/C20H22O7/c1-25-17-11-14(12-18(26-2)20(17)24)4-3-9-27-19(23)8-6-13-5-7-15(21)16(22)10-13/h5-8,10-12,21-22,24H,3-4,9H2,1-2H3/b8-6+ |
| InChI Key | WHBFQWYWOVTRCA-SOFGYWHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9523 | 95.23% |
| Caco-2 | - | 0.5145 | 51.45% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9054 | 90.54% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | + | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9329 | 93.29% |
| P-glycoprotein inhibitior | + | 0.6786 | 67.86% |
| P-glycoprotein substrate | - | 0.7287 | 72.87% |
| CYP3A4 substrate | + | 0.5960 | 59.60% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8228 | 82.28% |
| CYP3A4 inhibition | - | 0.7185 | 71.85% |
| CYP2C9 inhibition | + | 0.5342 | 53.42% |
| CYP2C19 inhibition | + | 0.6532 | 65.32% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | + | 0.8414 | 84.14% |
| CYP2C8 inhibition | + | 0.8911 | 89.11% |
| CYP inhibitory promiscuity | - | 0.6836 | 68.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.7600 | 76.00% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.5367 | 53.67% |
| Skin irritation | - | 0.8437 | 84.37% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4015 | 40.15% |
| Micronuclear | - | 0.5908 | 59.08% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7711 | 77.11% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8917 | 89.17% |
| Acute Oral Toxicity (c) | III | 0.7824 | 78.24% |
| Estrogen receptor binding | + | 0.9350 | 93.50% |
| Androgen receptor binding | + | 0.9130 | 91.30% |
| Thyroid receptor binding | + | 0.8044 | 80.44% |
| Glucocorticoid receptor binding | + | 0.8441 | 84.41% |
| Aromatase binding | + | 0.7442 | 74.42% |
| PPAR gamma | + | 0.8201 | 82.01% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.80% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 95.22% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.72% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.13% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.61% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.31% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.26% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.24% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14733616 |
| LOTUS | LTS0049225 |
| wikiData | Q105305211 |