Jungermannenone B
| Internal ID | 80bf5df0-7cd0-4cc1-93d3-88ac511a0433 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (3R,8R,13R)-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O/c1-12-14-10-13-6-7-16-19(2,3)8-5-9-20(16,4)17(13)15(11-14)18(12)21/h14-16H,1,5-11H2,2-4H3/t14-,15?,16+,20+/m0/s1 |
| InChI Key | NVENGORFEQWJGV-USUSLOMTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H28O |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| RefChem:924008 |
| (3R,8R,13R)-3,7,7-trimethyl-14-methylidenetetracyclo(11.2.1.02,11.03,8)hexadec-2(11)-en-15-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7978 | 79.78% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4587 | 45.87% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.8805 | 88.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6445 | 64.45% |
| P-glycoprotein inhibitior | - | 0.6341 | 63.41% |
| P-glycoprotein substrate | - | 0.8658 | 86.58% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8364 | 83.64% |
| CYP3A4 inhibition | - | 0.9055 | 90.55% |
| CYP2C9 inhibition | - | 0.7224 | 72.24% |
| CYP2C19 inhibition | - | 0.5457 | 54.57% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.7333 | 73.33% |
| CYP2C8 inhibition | - | 0.6527 | 65.27% |
| CYP inhibitory promiscuity | - | 0.6766 | 67.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4993 | 49.93% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.5391 | 53.91% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5513 | 55.13% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5344 | 53.44% |
| skin sensitisation | + | 0.7278 | 72.78% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6568 | 65.68% |
| Acute Oral Toxicity (c) | III | 0.6962 | 69.62% |
| Estrogen receptor binding | + | 0.5424 | 54.24% |
| Androgen receptor binding | + | 0.6450 | 64.50% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.6769 | 67.69% |
| Aromatase binding | - | 0.5456 | 54.56% |
| PPAR gamma | + | 0.6131 | 61.31% |
| Honey bee toxicity | - | 0.7714 | 77.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.48% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.14% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.62% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.10% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.94% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.81% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.49% | 92.50% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.09% | 99.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.99% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.79% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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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| PubChem | 102465605 |
| LOTUS | LTS0160906 |
| wikiData | Q105186185 |