Asperteramide A
| Internal ID | 6fe244e0-7c04-4271-af3d-febcb256910f |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | methyl N-[2,4-bis[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamate |
| SMILES (Canonical) | COC(=O)NC1=CC=C(C=C1)CC2=CC(=C(C=C2)NC(=O)OC)CC3=CC=C(C=C3)NC(=O)OC |
| SMILES (Isomeric) | COC(=O)NC1=CC=C(C=C1)CC2=CC(=C(C=C2)NC(=O)OC)CC3=CC=C(C=C3)NC(=O)OC |
| InChI | InChI=1S/C26H27N3O6/c1-33-24(30)27-21-9-4-17(5-10-21)14-19-8-13-23(29-26(32)35-3)20(16-19)15-18-6-11-22(12-7-18)28-25(31)34-2/h4-13,16H,14-15H2,1-3H3,(H,27,30)(H,28,31)(H,29,32) |
| InChI Key | KZFOSAHWGWCDDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27N3O6 |
| Molecular Weight | 477.50 g/mol |
| Exact Mass | 477.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8985 | 89.85% |
| Caco-2 | - | 0.7682 | 76.82% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8890 | 88.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9927 | 99.27% |
| P-glycoprotein inhibitior | + | 0.9038 | 90.38% |
| P-glycoprotein substrate | - | 0.8198 | 81.98% |
| CYP3A4 substrate | - | 0.5559 | 55.59% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | + | 0.3572 | 35.72% |
| CYP3A4 inhibition | - | 0.7838 | 78.38% |
| CYP2C9 inhibition | - | 0.6273 | 62.73% |
| CYP2C19 inhibition | + | 0.5420 | 54.20% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6838 | 68.38% |
| CYP inhibitory promiscuity | + | 0.6770 | 67.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6331 | 63.31% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.9029 | 90.29% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8911 | 89.11% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5345 | 53.45% |
| skin sensitisation | - | 0.9544 | 95.44% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6607 | 66.07% |
| Acute Oral Toxicity (c) | III | 0.5167 | 51.67% |
| Estrogen receptor binding | + | 0.8220 | 82.20% |
| Androgen receptor binding | + | 0.9032 | 90.32% |
| Thyroid receptor binding | + | 0.7661 | 76.61% |
| Glucocorticoid receptor binding | + | 0.7348 | 73.48% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8087 | 80.87% |
| Honey bee toxicity | - | 0.8160 | 81.60% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 93.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.47% | 91.11% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 86.38% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.15% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.90% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.21% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 83.95% | 94.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.74% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.63% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.20% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.33% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.19% | 91.24% |
| CHEMBL2721 | P43005 | Excitatory amino acid transporter 3 | 81.32% | 93.50% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.94% | 95.48% |
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 | 146682326 |
| LOTUS | LTS0224955 |
| wikiData | Q105148123 |