Epiplakinic Acid C
| Internal ID | 59174e7d-854f-4548-90ac-5e765aaf6aaa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h4-5,10,12-14,16-18,22H,6-9,11,15,19-21H2,1-3H3,(H,27,28)/b5-4+,16-12-/t22?,25-,26+/m1/s1 |
| InChI Key | CRORVGKIBBBYNQ-UQIIOTNMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H38O4 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| CHEMBL479167 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.6540 | 65.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5619 | 56.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9001 | 90.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9872 | 98.72% |
| P-glycoprotein inhibitior | + | 0.6731 | 67.31% |
| P-glycoprotein substrate | - | 0.7397 | 73.97% |
| CYP3A4 substrate | + | 0.5679 | 56.79% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.6897 | 68.97% |
| CYP2C9 inhibition | - | 0.7605 | 76.05% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.7158 | 71.58% |
| CYP2C8 inhibition | - | 0.7192 | 71.92% |
| CYP inhibitory promiscuity | - | 0.8880 | 88.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.9710 | 97.10% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.5455 | 54.55% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7392 | 73.92% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8038 | 80.38% |
| Acute Oral Toxicity (c) | III | 0.5279 | 52.79% |
| Estrogen receptor binding | + | 0.8598 | 85.98% |
| Androgen receptor binding | + | 0.6485 | 64.85% |
| Thyroid receptor binding | + | 0.6608 | 66.08% |
| Glucocorticoid receptor binding | + | 0.6939 | 69.39% |
| Aromatase binding | + | 0.7216 | 72.16% |
| PPAR gamma | + | 0.6253 | 62.53% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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 | 97.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.77% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.82% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.69% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.21% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.34% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.08% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.95% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.05% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.65% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.96% | 89.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.66% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44585481 |
| LOTUS | LTS0041360 |
| wikiData | Q104968639 |