27-hydroxyheptacosyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | b3fcddc3-e412-4988-9003-9b55359c990d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | 27-hydroxyheptacosyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O4/c37-32-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-33-40-36(39)31-28-34-26-29-35(38)30-27-34/h26-31,37-38H,1-25,32-33H2/b31-28- |
| InChI Key | AWTILWIMKJHZKF-PNOGMODKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H62O4 |
| Molecular Weight | 558.90 g/mol |
| Exact Mass | 558.46481045 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 10.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.8351 | 83.51% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.9368 | 93.68% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7706 | 77.06% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.9404 | 94.04% |
| CYP3A4 substrate | - | 0.5326 | 53.26% |
| CYP2C9 substrate | + | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.8302 | 83.02% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.6632 | 66.32% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8034 | 80.34% |
| CYP2C8 inhibition | + | 0.6931 | 69.31% |
| CYP inhibitory promiscuity | - | 0.8653 | 86.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.7001 | 70.01% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.5881 | 58.81% |
| Skin irritation | - | 0.8236 | 82.36% |
| Skin corrosion | - | 0.9885 | 98.85% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3798 | 37.98% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | - | 0.5987 | 59.87% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5238 | 52.38% |
| Acute Oral Toxicity (c) | III | 0.7288 | 72.88% |
| Estrogen receptor binding | + | 0.7808 | 78.08% |
| Androgen receptor binding | + | 0.8467 | 84.67% |
| Thyroid receptor binding | - | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | - | 0.5879 | 58.79% |
| Aromatase binding | - | 0.5146 | 51.46% |
| PPAR gamma | + | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.9440 | 94.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6276 | 62.76% |
| Fish aquatic toxicity | + | 0.8955 | 89.55% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.46% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.23% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.80% | 89.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.81% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.22% | 91.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.98% | 98.35% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.69% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.60% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.05% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12096797 |
| LOTUS | LTS0173747 |
| wikiData | Q104920262 |