Ochramide B
| Internal ID | 57f81cca-4e42-41ce-9d09-a19c7bf870eb |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 3-[(1R)-1-methoxy-2-methylpropyl]-6-(2-methylpropyl)-1H-pyrazin-2-one |
| SMILES (Canonical) | CC(C)CC1=CN=C(C(=O)N1)C(C(C)C)OC |
| SMILES (Isomeric) | CC(C)CC1=CN=C(C(=O)N1)[C@@H](C(C)C)OC |
| InChI | InChI=1S/C13H22N2O2/c1-8(2)6-10-7-14-11(13(16)15-10)12(17-5)9(3)4/h7-9,12H,6H2,1-5H3,(H,15,16)/t12-/m1/s1 |
| InChI Key | XQDFUPVITSTOSR-GFCCVEGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H22N2O2 |
| Molecular Weight | 238.33 g/mol |
| Exact Mass | 238.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 50.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5595 | 55.95% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8374 | 83.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein substrate | - | 0.8657 | 86.57% |
| CYP3A4 substrate | - | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.9351 | 93.51% |
| CYP2C9 inhibition | - | 0.9414 | 94.14% |
| CYP2C19 inhibition | - | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | + | 0.7386 | 73.86% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.8147 | 81.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.5450 | 54.50% |
| Skin irritation | - | 0.8300 | 83.00% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4434 | 44.34% |
| Micronuclear | + | 0.6074 | 60.74% |
| Hepatotoxicity | + | 0.5612 | 56.12% |
| skin sensitisation | - | 0.8771 | 87.71% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6045 | 60.45% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | - | 0.7849 | 78.49% |
| Androgen receptor binding | - | 0.6802 | 68.02% |
| Thyroid receptor binding | - | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | - | 0.7475 | 74.75% |
| Aromatase binding | - | 0.5556 | 55.56% |
| PPAR gamma | - | 0.8426 | 84.26% |
| Honey bee toxicity | - | 0.8101 | 81.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8930 | 89.30% |
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 | 92.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.88% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.36% | 89.63% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.34% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.79% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.48% | 89.34% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.73% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.70% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.63% | 93.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.40% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.05% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.71% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.07% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.67% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.24% | 96.00% |
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 | 146684482 |
| LOTUS | LTS0004449 |
| wikiData | Q105339641 |