Fusarentin 6,7-dimethyl ether
| Internal ID | 49fdf95d-e615-4a41-bf7c-45b3d731b3ab |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S)-8-hydroxy-3-[(2S)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3/t10-,11-/m0/s1 |
| InChI Key | QBCACQPIGRTBHJ-QWRGUYRKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Fusarentin 6,7-Dimethylether |
| CHEMBL1668327 |
| CHEBI:70150 |
| BDBM50335901 |
| Q27138491 |
| (3S)-8-hydroxy-3-[(2S)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | + | 0.6654 | 66.54% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6735 | 67.35% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.7895 | 78.95% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7063 | 70.63% |
| P-glycoprotein inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein substrate | - | 0.6678 | 66.78% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8017 | 80.17% |
| CYP3A4 inhibition | - | 0.7779 | 77.79% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.6981 | 69.81% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.6665 | 66.65% |
| CYP2C8 inhibition | - | 0.6566 | 65.66% |
| CYP inhibitory promiscuity | - | 0.8374 | 83.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7112 | 71.12% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7421 | 74.21% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5758 | 57.58% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7161 | 71.61% |
| Acute Oral Toxicity (c) | III | 0.3915 | 39.15% |
| Estrogen receptor binding | + | 0.5705 | 57.05% |
| Androgen receptor binding | - | 0.6084 | 60.84% |
| Thyroid receptor binding | + | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | + | 0.7936 | 79.36% |
| Aromatase binding | - | 0.5761 | 57.61% |
| PPAR gamma | + | 0.6733 | 67.33% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9557 | 95.57% |
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 | 98.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.30% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.79% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.40% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.67% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.34% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.56% | 95.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.50% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11758702 |
| LOTUS | LTS0093429 |
| wikiData | Q27138491 |