Monascusazaphilone C
| Internal ID | a68331ba-5c80-4113-8ffb-a0612602fff4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1-[(6aR,9aR)-9-hexanoyl-6a-methyl-6,8-dioxo-9,9a-dihydrofuro[2,3-h]isochromen-3-yl]propan-2-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O7/c1-5-6-7-8-18(25)20-21-17-12-28-16(9-13(2)29-14(3)24)10-15(17)11-19(26)23(21,4)30-22(20)27/h10-13,20-21H,5-9H2,1-4H3/t13?,20?,21-,23-/m0/s1 |
| InChI Key | VWMGKDJYFULQOS-GNLWIDDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5786 | 57.86% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7389 | 73.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7865 | 78.65% |
| OATP1B3 inhibitior | + | 0.8806 | 88.06% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9359 | 93.59% |
| P-glycoprotein inhibitior | + | 0.7867 | 78.67% |
| P-glycoprotein substrate | + | 0.5751 | 57.51% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8976 | 89.76% |
| CYP3A4 inhibition | + | 0.5350 | 53.50% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.7795 | 77.95% |
| CYP2C8 inhibition | + | 0.5507 | 55.07% |
| CYP inhibitory promiscuity | - | 0.6459 | 64.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4459 | 44.59% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | + | 0.5434 | 54.34% |
| Skin corrosion | - | 0.8600 | 86.00% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7161 | 71.61% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5717 | 57.17% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | III | 0.5507 | 55.07% |
| Estrogen receptor binding | + | 0.6557 | 65.57% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | - | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.8367 | 83.67% |
| Aromatase binding | + | 0.6214 | 62.14% |
| PPAR gamma | - | 0.6047 | 60.47% |
| Honey bee toxicity | - | 0.8548 | 85.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5753 | 57.53% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.97% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.30% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.26% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.03% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.53% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.90% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.62% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.90% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.31% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.60% | 97.29% |
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 | 139583246 |
| LOTUS | LTS0143129 |
| wikiData | Q75057793 |