YM-47522
| Internal ID | 438d456c-957f-4f7f-bfc8-d963eaabd2de |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(4R,5S,6R,7R,9E,11Z)-13-amino-7-hydroxy-4,6-dimethyl-13-oxotrideca-9,11-dien-5-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO4/c1-4-11-18(2)24(19(3)21(26)14-9-6-10-15-22(25)27)29-23(28)17-16-20-12-7-5-8-13-20/h5-10,12-13,15-19,21,24,26H,4,11,14H2,1-3H3,(H2,25,27)/b9-6+,15-10-,17-16+/t18-,19-,21-,24+/m1/s1 |
| InChI Key | OJAGQZQYWOJBHT-PKJHRQCFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H33NO4 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 89.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| CHEBI:66496 |
| (4R,5S,6R,7R,9E,11Z)-13-amino-7-hydroxy-4,6-dimethyl-13-oxotrideca-9,11-dien-5-yl (2E)-3-phenylprop-2-enoate |
| CHEMBL524317 |
| YM-45722 |
| Q27135099 |
| [(4R,5S,6R,7R,9E,11Z)-13-Amino-7-hydroxy-4,6-dimethyl-13-oxotrideca-9,11-dien-5-yl] (E)-3-phenylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.5968 | 59.68% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4952 | 49.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein inhibitior | + | 0.7683 | 76.83% |
| P-glycoprotein substrate | - | 0.6233 | 62.33% |
| CYP3A4 substrate | + | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | + | 0.6696 | 66.96% |
| CYP2C9 inhibition | - | 0.6753 | 67.53% |
| CYP2C19 inhibition | - | 0.6605 | 66.05% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.7529 | 75.29% |
| CYP2C8 inhibition | + | 0.4857 | 48.57% |
| CYP inhibitory promiscuity | - | 0.8392 | 83.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6927 | 69.27% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.8410 | 84.10% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8213 | 82.13% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.7193 | 71.93% |
| Estrogen receptor binding | + | 0.6681 | 66.81% |
| Androgen receptor binding | + | 0.6363 | 63.63% |
| Thyroid receptor binding | - | 0.4914 | 49.14% |
| Glucocorticoid receptor binding | + | 0.5783 | 57.83% |
| Aromatase binding | + | 0.6285 | 62.85% |
| PPAR gamma | - | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8754 | 87.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.71% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.39% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.02% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.84% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.36% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.21% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.57% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.89% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.69% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10501120 |
| LOTUS | LTS0247746 |
| wikiData | Q27135099 |