Fusarentin 6-Methyl Ether
| Internal ID | 10ab2ea7-ae97-48d7-b4a9-ec3978a40062 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S)-7,8-dihydroxy-3-[(2S)-2-hydroxypentyl]-6-methoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O6/c1-3-4-9(16)7-10-5-8-6-11(20-2)13(17)14(18)12(8)15(19)21-10/h6,9-10,16-18H,3-5,7H2,1-2H3/t9-,10-/m0/s1 |
| InChI Key | YEQFHPAADMFAMI-UWVGGRQHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (3S)-7,8-dihydroxy-3-((2S)-2-hydroxypentyl)-6-methoxy-3,4-dihydroisochromen-1-one |
| (3S)-7,8-dihydroxy-3-[(2S)-2-hydroxypentyl]-6-methoxy-3,4-dihydroisochromen-1-one |
| RefChem:141884 |
| CHEMBL1668328 |
| CHEBI:70151 |
| BDBM50335902 |
| Q27138492 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8780 | 87.80% |
| Caco-2 | + | 0.5171 | 51.71% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7180 | 71.80% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.8763 | 87.63% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein inhibitior | - | 0.9177 | 91.77% |
| P-glycoprotein substrate | - | 0.5752 | 57.52% |
| CYP3A4 substrate | + | 0.5769 | 57.69% |
| CYP2C9 substrate | - | 0.5652 | 56.52% |
| CYP2D6 substrate | - | 0.8107 | 81.07% |
| CYP3A4 inhibition | - | 0.7447 | 74.47% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.6852 | 68.52% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | + | 0.6499 | 64.99% |
| CYP2C8 inhibition | - | 0.7537 | 75.37% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7076 | 70.76% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.7329 | 73.29% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6894 | 68.94% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7021 | 70.21% |
| Acute Oral Toxicity (c) | III | 0.4454 | 44.54% |
| Estrogen receptor binding | + | 0.7924 | 79.24% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6380 | 63.80% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | - | 0.5597 | 55.97% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.8428 | 84.28% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 | 98.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.07% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.05% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.36% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.03% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.71% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.96% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.10% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.20% | 93.56% |
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 | 53323677 |
| LOTUS | LTS0024356 |
| wikiData | Q27138492 |