Usenamine C
| Internal ID | 93d1a011-5c16-49b4-8f1c-a2b0167dce80 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | (4aR,9bS)-8-acetyl-2-ethanimidoyl-4a-ethoxy-1,7,9-trihydroxy-6,9b-dimethyl-4H-dibenzofuran-3-one |
| SMILES (Canonical) | CCOC12CC(=O)C(=C(C1(C3=C(O2)C(=C(C(=C3O)C(=O)C)O)C)C)O)C(=N)C |
| SMILES (Isomeric) | CCO[C@@]12CC(=O)C(=C([C@@]1(C3=C(O2)C(=C(C(=C3O)C(=O)C)O)C)C)O)C(=N)C |
| InChI | InChI=1S/C20H23NO7/c1-6-27-20-7-11(23)12(9(3)21)18(26)19(20,5)14-16(25)13(10(4)22)15(24)8(2)17(14)28-20/h21,24-26H,6-7H2,1-5H3/t19-,20+/m0/s1 |
| InChI Key | YFOVYYITOADCED-VQTJNVASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23NO7 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.14745207 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | - | 0.5499 | 54.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6948 | 69.48% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.7897 | 78.97% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5725 | 57.25% |
| P-glycoprotein inhibitior | - | 0.7040 | 70.40% |
| P-glycoprotein substrate | - | 0.6107 | 61.07% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6245 | 62.45% |
| CYP2C19 inhibition | - | 0.5914 | 59.14% |
| CYP2D6 inhibition | - | 0.8771 | 87.71% |
| CYP1A2 inhibition | + | 0.6105 | 61.05% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | + | 0.8575 | 85.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5375 | 53.75% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.6264 | 62.64% |
| Skin irritation | - | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5285 | 52.85% |
| skin sensitisation | - | 0.7982 | 79.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4886 | 48.86% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.6139 | 61.39% |
| Thyroid receptor binding | - | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.6279 | 62.79% |
| Aromatase binding | + | 0.6022 | 60.22% |
| PPAR gamma | + | 0.6891 | 68.91% |
| Honey bee toxicity | - | 0.8359 | 83.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 95.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.06% | 85.30% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.88% | 99.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.80% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.88% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137267258 |
| LOTUS | LTS0236706 |
| wikiData | Q105347717 |