4-Epi-microsphaeropsisin
| Internal ID | 570a43b4-5377-4143-9838-6bb17cf954cb |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11+,14-,15-,16+/m0/s1 |
| InChI Key | SFCGEIHSBRXLDW-DCIASYOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7933 | 79.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7588 | 75.88% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8433 | 84.33% |
| P-glycoprotein inhibitior | - | 0.9371 | 93.71% |
| P-glycoprotein substrate | - | 0.6806 | 68.06% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.6990 | 69.90% |
| CYP2C9 inhibition | - | 0.8259 | 82.59% |
| CYP2C19 inhibition | - | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.7875 | 78.75% |
| CYP inhibitory promiscuity | - | 0.8957 | 89.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5197 | 51.97% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.5273 | 52.73% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5800 | 58.00% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6148 | 61.48% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6162 | 61.62% |
| Acute Oral Toxicity (c) | I | 0.3690 | 36.90% |
| Estrogen receptor binding | + | 0.6316 | 63.16% |
| Androgen receptor binding | + | 0.6787 | 67.87% |
| Thyroid receptor binding | + | 0.6357 | 63.57% |
| Glucocorticoid receptor binding | - | 0.5538 | 55.38% |
| Aromatase binding | - | 0.5460 | 54.60% |
| PPAR gamma | - | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 95.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.10% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.09% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.88% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.65% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.60% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.83% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.40% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591066 |
| LOTUS | LTS0196936 |
| wikiData | Q105251663 |