Militarinone E
| Internal ID | 70d74dfc-ffa5-478c-8143-b2a888684835 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 1,4-dihydroxy-5-[(4S)-4-hydroxycyclohexen-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)8-6-7-9-23(29)24-25(30)22(16-27(32)26(24)31)20-10-12-21(28)13-11-20/h6-10,15-17,19,21,28,30,32H,5,11-14H2,1-4H3/b8-6+,9-7+,18-15+/t17?,19?,21-/m1/s1 |
| InChI Key | BFJKFLDLQKCOHR-KPIYIFLYSA-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) | 98.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 1,4-dihydroxy-5-[(4S)-4-hydroxycyclohexen-1-yl]-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | - | 0.6866 | 68.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5934 | 59.34% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8988 | 89.88% |
| P-glycoprotein inhibitior | + | 0.6586 | 65.86% |
| P-glycoprotein substrate | + | 0.5834 | 58.34% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | + | 0.6489 | 64.89% |
| CYP2C9 inhibition | - | 0.6860 | 68.60% |
| CYP2C19 inhibition | - | 0.6101 | 61.01% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | - | 0.6224 | 62.24% |
| CYP2C8 inhibition | + | 0.4666 | 46.66% |
| CYP inhibitory promiscuity | - | 0.6489 | 64.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5445 | 54.45% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6924 | 69.24% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8053 | 80.53% |
| Nephrotoxicity | - | 0.8180 | 81.80% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.6405 | 64.05% |
| Androgen receptor binding | + | 0.6591 | 65.91% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.7137 | 71.37% |
| Aromatase binding | + | 0.5232 | 52.32% |
| PPAR gamma | + | 0.6799 | 67.99% |
| Honey bee toxicity | - | 0.8494 | 84.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 98.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.47% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.23% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.10% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.46% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.57% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.43% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.27% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.20% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.65% | 98.59% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.25% | 95.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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 | 54733694 |
| LOTUS | LTS0216985 |
| wikiData | Q75070303 |