Theonellin formamide
| Internal ID | c705331a-d40b-457d-b5ca-26d15d27e35b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-[1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexyl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,12-13,15H,8-11H2,1-4H3,(H,17,18)/b6-5+,14-7+ |
| InChI Key | UTOXGRXZEVOUFE-AVJLEEFCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H27NO |
| Molecular Weight | 249.39 g/mol |
| Exact Mass | 249.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| NSC622257 |
| CHEMBL3966579 |
| NSC-622257 |
| 4-(1,5-Dimethyl-1,3-hexadienyl)-1-methylcyclohexylformamide |
| N-[4-[(1E,3E)-1,5-dimethylhexa-1,3-dienyl]-1-methyl-cyclohexyl]formamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.6991 | 69.91% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6081 | 60.81% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4523 | 45.23% |
| P-glycoprotein inhibitior | - | 0.9471 | 94.71% |
| P-glycoprotein substrate | - | 0.6826 | 68.26% |
| CYP3A4 substrate | + | 0.5567 | 55.67% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.9071 | 90.71% |
| CYP2C9 inhibition | - | 0.6563 | 65.63% |
| CYP2C19 inhibition | - | 0.7197 | 71.97% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.9078 | 90.78% |
| CYP2C8 inhibition | - | 0.9294 | 92.94% |
| CYP inhibitory promiscuity | - | 0.6316 | 63.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6039 | 60.39% |
| Eye corrosion | - | 0.8908 | 89.08% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.5858 | 58.58% |
| Skin corrosion | - | 0.8393 | 83.93% |
| Ames mutagenesis | - | 0.6607 | 66.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7508 | 75.08% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.6688 | 66.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5957 | 59.57% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | - | 0.5567 | 55.67% |
| Androgen receptor binding | - | 0.7142 | 71.42% |
| Thyroid receptor binding | - | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | - | 0.7859 | 78.59% |
| Aromatase binding | - | 0.6553 | 65.53% |
| PPAR gamma | - | 0.6657 | 66.57% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.41% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.79% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.37% | 85.30% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.06% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.56% | 96.61% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.99% | 83.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.49% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.36% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.23% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.54% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.03% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.14% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 82.93% | 96.85% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.65% | 95.58% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.87% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.93% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.78% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.54% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.42% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
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 | 5387261 |
| LOTUS | LTS0024012 |
| wikiData | Q104400594 |