Usenamine F
| Internal ID | 0a104c8b-3fbd-45ce-a08a-d0642838d375 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | ethyl 4-[1-[(4aR,9bS)-6-acetyl-4a-ethoxy-1,7,9-trihydroxy-8,9b-dimethyl-3-oxo-4H-dibenzofuran-2-yl]ethylideneamino]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33NO9/c1-7-34-17(30)10-9-11-27-14(4)18-16(29)12-26(35-8-2)25(6,24(18)33)20-22(32)13(3)21(31)19(15(5)28)23(20)36-26/h31-33H,7-12H2,1-6H3/t25-,26+/m0/s1 |
| InChI Key | TXCOOEZSXVVCSB-IZZNHLLZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H33NO9 |
| Molecular Weight | 503.50 g/mol |
| Exact Mass | 503.21553163 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| CHEMBL3957234 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | - | 0.6381 | 63.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8361 | 83.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7504 | 75.04% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | - | 0.4508 | 45.08% |
| P-glycoprotein substrate | + | 0.5346 | 53.46% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.6728 | 67.28% |
| CYP2C9 inhibition | - | 0.7729 | 77.29% |
| CYP2C19 inhibition | - | 0.6783 | 67.83% |
| CYP2D6 inhibition | - | 0.8315 | 83.15% |
| CYP1A2 inhibition | - | 0.5574 | 55.74% |
| CYP2C8 inhibition | + | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | + | 0.6855 | 68.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.7830 | 78.30% |
| Skin irritation | - | 0.7423 | 74.23% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5125 | 51.25% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5603 | 56.03% |
| Acute Oral Toxicity (c) | III | 0.5842 | 58.42% |
| Estrogen receptor binding | + | 0.8095 | 80.95% |
| Androgen receptor binding | + | 0.6147 | 61.47% |
| Thyroid receptor binding | + | 0.5613 | 56.13% |
| Glucocorticoid receptor binding | + | 0.7011 | 70.11% |
| Aromatase binding | + | 0.7598 | 75.98% |
| PPAR gamma | + | 0.6432 | 64.32% |
| Honey bee toxicity | - | 0.7969 | 79.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5899 | 58.99% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.64% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.94% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.05% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.00% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.64% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.18% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.87% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.90% | 99.35% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.23% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.47% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.00% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137267259 |
| LOTUS | LTS0198793 |
| wikiData | Q105266375 |