Militarinone F
| Internal ID | 8bca7aea-9d55-4935-a8d2-de45db013870 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 1,4-dihydroxy-5-(7-oxabicyclo[2.2.1]heptan-1-yl)-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H35NO5/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(28)23-24(29)21(16-27(31)25(23)30)26-12-10-20(32-26)11-13-26/h6-9,15-17,19-20,29,31H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+ |
| InChI Key | HJCSSOXITDMEEP-YCHDRXDESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H35NO5 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9510 | 95.10% |
| Caco-2 | - | 0.7170 | 71.70% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4925 | 49.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7948 | 79.48% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | + | 0.6624 | 66.24% |
| P-glycoprotein substrate | + | 0.5861 | 58.61% |
| CYP3A4 substrate | + | 0.6625 | 66.25% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.5321 | 53.21% |
| CYP2C9 inhibition | - | 0.6509 | 65.09% |
| CYP2C19 inhibition | - | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.8759 | 87.59% |
| CYP1A2 inhibition | - | 0.6529 | 65.29% |
| CYP2C8 inhibition | + | 0.5121 | 51.21% |
| CYP inhibitory promiscuity | - | 0.5470 | 54.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4699 | 46.99% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.6519 | 65.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7295 | 72.95% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5609 | 56.09% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8303 | 83.03% |
| Nephrotoxicity | - | 0.8852 | 88.52% |
| Acute Oral Toxicity (c) | III | 0.5568 | 55.68% |
| Estrogen receptor binding | + | 0.6260 | 62.60% |
| Androgen receptor binding | + | 0.6559 | 65.59% |
| Thyroid receptor binding | + | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.6993 | 69.93% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | + | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 97.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.42% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.77% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.26% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.72% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.12% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.71% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.56% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.47% | 93.56% |
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 | 54733695 |
| LOTUS | LTS0264636 |
| wikiData | Q77423039 |