Monascusazaphilone A
| Internal ID | d917d41c-9218-4610-9e29-3150b7bfabbe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (6aR,9aR)-8-heptyl-8-methoxy-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-5-7-8-9-10-12-23(25-4)15-20-19-16-26-18(11-6-2)13-17(19)14-21(24)22(20,3)27-23/h6,11,13-14,16,20H,5,7-10,12,15H2,1-4H3/b11-6+/t20-,22-,23?/m1/s1 |
| InChI Key | ACLSAOLGJZSVPQ-PAKVMFNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| RefChem:159465 |
| (6aR,9aR)-8-heptyl-8-methoxy-6a-methyl-3-((E)-prop-1-enyl)-9,9a-dihydrofuro(2,3-h)isochromen-6-one |
| CHEBI:198499 |
| (6aR,9aR)-8-heptyl-8-methoxy-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrouro[2,3-h]isochromen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7059 | 70.59% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6956 | 69.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8084 | 80.84% |
| OATP1B3 inhibitior | + | 0.9639 | 96.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | + | 0.6450 | 64.50% |
| P-glycoprotein substrate | + | 0.5156 | 51.56% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.6374 | 63.74% |
| CYP2C9 inhibition | - | 0.9101 | 91.01% |
| CYP2C19 inhibition | - | 0.8275 | 82.75% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.8499 | 84.99% |
| CYP2C8 inhibition | + | 0.5418 | 54.18% |
| CYP inhibitory promiscuity | - | 0.6643 | 66.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5488 | 54.88% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9703 | 97.03% |
| Skin irritation | - | 0.5681 | 56.81% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9180 | 91.80% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5058 | 50.58% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6305 | 63.05% |
| Acute Oral Toxicity (c) | III | 0.4654 | 46.54% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.6721 | 67.21% |
| Thyroid receptor binding | + | 0.7329 | 73.29% |
| Glucocorticoid receptor binding | + | 0.7771 | 77.71% |
| Aromatase binding | + | 0.7622 | 76.22% |
| PPAR gamma | + | 0.5953 | 59.53% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6572 | 65.72% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 97.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.32% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.42% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.30% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.13% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.55% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.08% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.06% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.78% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.40% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.67% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.55% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583397 |
| LOTUS | LTS0180718 |
| wikiData | Q75059982 |