Aplysamine 2
| Internal ID | 398b8d89-f5a0-4fdd-85dd-cc40a4ae28a5 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28Br3N3O4/c1-29(2)9-4-10-33-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(32-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20- |
| InChI Key | RCOAHKXJTMBQLI-RRAHZORUSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C23H28Br3N3O4 |
| Molecular Weight | 650.20 g/mol |
| Exact Mass | 648.96094 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| aplysamine 2 |
| Aplysamine-2 |
| CHEMBL465038 |
| NSC-625526 |
| (2Z)-3-(3-bromo-4-methoxy-phenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-propanamide |
| 3-(3-Bromo-4-methoxyphenyl)-N-(2-(3,5-dibromo-4-(3-(dimethylamino)propoxy)phenyl)ethyl)-2-(hydroxyimino)propanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9449 | 94.49% |
| Caco-2 | - | 0.7599 | 75.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6599 | 65.99% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | + | 0.6675 | 66.75% |
| P-glycoprotein substrate | + | 0.6654 | 66.54% |
| CYP3A4 substrate | + | 0.7130 | 71.30% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3652 | 36.52% |
| CYP3A4 inhibition | + | 0.5719 | 57.19% |
| CYP2C9 inhibition | - | 0.7385 | 73.85% |
| CYP2C19 inhibition | - | 0.6229 | 62.29% |
| CYP2D6 inhibition | - | 0.7402 | 74.02% |
| CYP1A2 inhibition | - | 0.6912 | 69.12% |
| CYP2C8 inhibition | + | 0.6978 | 69.78% |
| CYP inhibitory promiscuity | - | 0.7572 | 75.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6111 | 61.11% |
| Carcinogenicity (trinary) | Non-required | 0.5770 | 57.70% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.7769 | 77.69% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7413 | 74.13% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8203 | 82.03% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9670 | 96.70% |
| Acute Oral Toxicity (c) | III | 0.6259 | 62.59% |
| Estrogen receptor binding | + | 0.7731 | 77.31% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.5760 | 57.60% |
| Aromatase binding | + | 0.6644 | 66.44% |
| PPAR gamma | + | 0.7235 | 72.35% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5902 | 59.02% |
| Fish aquatic toxicity | + | 0.9224 | 92.24% |
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 | 97.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.13% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.96% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.87% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.52% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.78% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.23% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.71% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.05% | 85.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.08% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.52% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.85% | 87.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.91% | 95.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.50% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.76% | 83.82% |
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 | 6411696 |
| LOTUS | LTS0190499 |
| wikiData | Q15410272 |