N-Methoxyseptorinol
| Internal ID | a96d7bd8-1736-4450-98d9-4d44f7a66fe1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | 3-[(2S)-butan-2-yl]-6-(4-hydroxybenzoyl)-5-methoxy-1H-pyrazin-2-one |
| SMILES (Canonical) | CCC(C)C1=NC(=C(NC1=O)C(=O)C2=CC=C(C=C2)O)OC |
| SMILES (Isomeric) | CC[C@H](C)C1=NC(=C(NC1=O)C(=O)C2=CC=C(C=C2)O)OC |
| InChI | InChI=1S/C16H18N2O4/c1-4-9(2)12-15(21)17-13(16(18-12)22-3)14(20)10-5-7-11(19)8-6-10/h5-9,19H,4H2,1-3H3,(H,17,21)/t9-/m0/s1 |
| InChI Key | RNMOAWSVAHZYEV-VIFPVBQESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18N2O4 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 67332-36-9 |
| DTXSID70217683 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8639 | 86.39% |
| Caco-2 | + | 0.7264 | 72.64% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8282 | 82.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8320 | 83.20% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6236 | 62.36% |
| P-glycoprotein inhibitior | - | 0.5790 | 57.90% |
| P-glycoprotein substrate | - | 0.7040 | 70.40% |
| CYP3A4 substrate | - | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.8387 | 83.87% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.7678 | 76.78% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | + | 0.5070 | 50.70% |
| CYP2C8 inhibition | + | 0.5352 | 53.52% |
| CYP inhibitory promiscuity | - | 0.7115 | 71.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.8666 | 86.66% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6967 | 69.67% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5978 | 59.78% |
| skin sensitisation | - | 0.9349 | 93.49% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5762 | 57.62% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.6985 | 69.85% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | + | 0.7461 | 74.61% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.8153 | 81.53% |
| PPAR gamma | + | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6694 | 66.94% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.57% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.16% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.44% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.09% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.09% | 93.99% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.05% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.74% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.24% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.84% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.36% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.10% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.15% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 181885 |
| LOTUS | LTS0113456 |
| wikiData | Q83094296 |