Monascusazaphilone B
| Internal ID | f4be00c8-ee42-4bcc-a44a-fa2761e97c71 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-4-6-7-8-9-11-17(23)14-20-19-15-26-18(10-5-2)12-16(19)13-21(24)22(20,3)25/h5,10,12-13,15,20,25H,4,6-9,11,14H2,1-3H3/b10-5+/t20-,22-/m0/s1 |
| InChI Key | MHWBFDUHIHLTGI-WQEYGMFTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.5372 | 53.72% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7315 | 73.15% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.7693 | 76.93% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein substrate | + | 0.5227 | 52.27% |
| CYP3A4 substrate | + | 0.6020 | 60.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | + | 0.5217 | 52.17% |
| CYP2C9 inhibition | - | 0.9344 | 93.44% |
| CYP2C19 inhibition | - | 0.9128 | 91.28% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8906 | 89.06% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8878 | 88.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6876 | 68.76% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9722 | 97.22% |
| Skin irritation | + | 0.5067 | 50.67% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8217 | 82.17% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7666 | 76.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5709 | 57.09% |
| Acute Oral Toxicity (c) | III | 0.4734 | 47.34% |
| Estrogen receptor binding | + | 0.7091 | 70.91% |
| Androgen receptor binding | + | 0.5360 | 53.60% |
| Thyroid receptor binding | + | 0.5992 | 59.92% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.6170 | 61.70% |
| PPAR gamma | + | 0.7233 | 72.33% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7773 | 77.73% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 | 97.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.07% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.37% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.40% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.81% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.15% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.98% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.68% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.26% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
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 | 139588625 |
| LOTUS | LTS0209766 |
| wikiData | Q105164289 |