Ochramide D
| Internal ID | 794919eb-2e49-4483-9482-62cd301e17ef |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 6-[(3R)-4,4-dimethyldioxetan-3-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18N2O3/c1-7(2)5-8-11(15)14-9(6-13-8)10-12(3,4)17-16-10/h6-7,10H,5H2,1-4H3,(H,14,15)/t10-/m1/s1 |
| InChI Key | RAMSDQYHWMJSAO-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18N2O3 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 59.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.5247 | 52.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7720 | 77.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein substrate | - | 0.8130 | 81.30% |
| CYP3A4 substrate | + | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.7483 | 74.83% |
| CYP2C9 inhibition | - | 0.7692 | 76.92% |
| CYP2C19 inhibition | - | 0.5082 | 50.82% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.5408 | 54.08% |
| CYP2C8 inhibition | - | 0.8894 | 88.94% |
| CYP inhibitory promiscuity | - | 0.6080 | 60.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.4922 | 49.22% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5282 | 52.82% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6016 | 60.16% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6671 | 66.71% |
| Acute Oral Toxicity (c) | III | 0.5629 | 56.29% |
| Estrogen receptor binding | - | 0.5932 | 59.32% |
| Androgen receptor binding | - | 0.5083 | 50.83% |
| Thyroid receptor binding | - | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | - | 0.6981 | 69.81% |
| Aromatase binding | + | 0.5830 | 58.30% |
| PPAR gamma | - | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.8896 | 88.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5165 | 51.65% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.09% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.07% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.29% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.47% | 88.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 89.01% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.01% | 92.88% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.17% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.37% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.86% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.68% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.68% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.59% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.43% | 95.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.14% | 94.80% |
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 | 146684480 |
| LOTUS | LTS0149745 |
| wikiData | Q105232704 |