Monaphilone A
| Internal ID | 9e1e1725-94d1-4502-a336-c8e1c31c908a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one |
| SMILES (Canonical) | CCCCCCCC(=O)CC1CC2=C(COC(=C2)C=CC)C(=O)C1(C)O |
| SMILES (Isomeric) | CCCCCCCC(=O)C[C@H]1CC2=C(COC(=C2)/C=C/C)C(=O)[C@]1(C)O |
| InChI | InChI=1S/C22H32O4/c1-4-6-7-8-9-11-18(23)14-17-12-16-13-19(10-5-2)26-15-20(16)21(24)22(17,3)25/h5,10,13,17,25H,4,6-9,11-12,14-15H2,1-3H3/b10-5+/t17-,22-/m1/s1 |
| InChI Key | KEBWHEAOCGBCRK-KCRKHPKBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-((E)-prop-1-enyl)-5,6-dihydro-1H-isochromen-8-one |
| (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one |
| RefChem:159446 |
| 1239131-93-1 |
| 6,7-dihydro-7-hydroxy-7-methyl-6-(2-oxononyl)-3-((E)-prop-1-enyl)-1H-isochromen-8(5H)-one |
| SCHEMBL30313031 |
| CHEBI:203526 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6827 | 68.27% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8196 | 81.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5772 | 57.72% |
| BSEP inhibitior | + | 0.8511 | 85.11% |
| P-glycoprotein inhibitior | - | 0.5337 | 53.37% |
| P-glycoprotein substrate | + | 0.5896 | 58.96% |
| CYP3A4 substrate | + | 0.5740 | 57.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.6111 | 61.11% |
| CYP2C9 inhibition | - | 0.9093 | 90.93% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.8277 | 82.77% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.8803 | 88.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6647 | 66.47% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | + | 0.5426 | 54.26% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7583 | 75.83% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8922 | 89.22% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4727 | 47.27% |
| Acute Oral Toxicity (c) | III | 0.6398 | 63.98% |
| Estrogen receptor binding | + | 0.7086 | 70.86% |
| Androgen receptor binding | + | 0.5222 | 52.22% |
| Thyroid receptor binding | + | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.8213 | 82.13% |
| Aromatase binding | + | 0.5263 | 52.63% |
| PPAR gamma | + | 0.7458 | 74.58% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7473 | 74.73% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.60% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.26% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.78% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.61% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.20% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.61% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.43% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.06% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.58% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.12% | 95.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.29% | 90.24% |
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 | 46896195 |
| LOTUS | LTS0140973 |
| wikiData | Q77378467 |