Aplysamine 6
| Internal ID | 9bf56630-9e61-4e47-93a9-ce5d2a20f253 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid amides |
| IUPAC Name | (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23Br3N2O3/c1-28-19-5-3-14(11-16(19)22)4-6-20(27)26-9-7-15-12-17(23)21(18(24)13-15)29-10-2-8-25/h3-6,11-13H,2,7-10,25H2,1H3,(H,26,27)/b6-4+ |
| InChI Key | MZLANVULBFGHHK-GQCTYLIASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H23Br3N2O3 |
| Molecular Weight | 591.10 g/mol |
| Exact Mass | 589.92383 g/mol |
| Topological Polar Surface Area (TPSA) | 73.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEMBL482878 |
| BDBM50479260 |
| (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.5929 | 59.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8646 | 86.46% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9554 | 95.54% |
| P-glycoprotein inhibitior | + | 0.7152 | 71.52% |
| P-glycoprotein substrate | + | 0.7231 | 72.31% |
| CYP3A4 substrate | + | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7423 | 74.23% |
| CYP3A4 inhibition | + | 0.8970 | 89.70% |
| CYP2C9 inhibition | - | 0.5255 | 52.55% |
| CYP2C19 inhibition | + | 0.6996 | 69.96% |
| CYP2D6 inhibition | - | 0.5235 | 52.35% |
| CYP1A2 inhibition | + | 0.6728 | 67.28% |
| CYP2C8 inhibition | + | 0.9018 | 90.18% |
| CYP inhibitory promiscuity | + | 0.8500 | 85.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7898 | 78.98% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9206 | 92.06% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9615 | 96.15% |
| Acute Oral Toxicity (c) | III | 0.7298 | 72.98% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.8964 | 89.64% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.7519 | 75.19% |
| Aromatase binding | + | 0.6716 | 67.16% |
| PPAR gamma | + | 0.8068 | 80.68% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5153 | 51.53% |
| Fish aquatic toxicity | + | 0.6861 | 68.61% |
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 | 98.04% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.48% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.40% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.38% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.76% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.72% | 90.24% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.72% | 94.01% |
| CHEMBL240 | Q12809 | HERG | 86.24% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.56% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.27% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.39% | 94.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.29% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.80% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.42% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.30% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.11% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24899922 |
| LOTUS | LTS0081851 |
| wikiData | Q105175785 |