O-Ethylfusarubin
| Internal ID | 5ffed0d9-4923-4c88-8488-fe21650bff2f |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 3-ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione |
| SMILES (Canonical) | CCOC1(CC2=C(CO1)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O)C |
| SMILES (Isomeric) | CCOC1(CC2=C(CO1)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O)C |
| InChI | InChI=1S/C17H18O7/c1-4-23-17(2)6-8-9(7-24-17)15(20)12-10(18)5-11(22-3)16(21)13(12)14(8)19/h5,19-20H,4,6-7H2,1-3H3 |
| InChI Key | DNLAWMKLCWNAOU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18O7 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Fusarubin ethyl ether |
| 71724-91-9 |
| 3-ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione |
| 1H-Naphtho(2,3-c)pyran-5,10-dione, 3-ethoxy-3,4-dihydro-6,9-dihydroxy-7-methoxy-3-methyl- |
| 3-ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo(g)isochromene-6,9-dione |
| RefChem:167209 |
| DTXSID80992338 |
| 3-Ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-6,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9345 | 93.45% |
| Caco-2 | + | 0.6615 | 66.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7575 | 75.75% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9011 | 90.11% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5122 | 51.22% |
| P-glycoprotein inhibitior | - | 0.7994 | 79.94% |
| P-glycoprotein substrate | - | 0.7676 | 76.76% |
| CYP3A4 substrate | + | 0.6025 | 60.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.7341 | 73.41% |
| CYP2C9 inhibition | - | 0.8169 | 81.69% |
| CYP2C19 inhibition | + | 0.5147 | 51.47% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | + | 0.5611 | 56.11% |
| CYP2C8 inhibition | - | 0.6818 | 68.18% |
| CYP inhibitory promiscuity | - | 0.7192 | 71.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6862 | 68.62% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.5783 | 57.83% |
| Skin irritation | - | 0.8087 | 80.87% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | + | 0.5422 | 54.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5983 | 59.83% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.4055 | 40.55% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.6185 | 61.85% |
| Thyroid receptor binding | - | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.8800 | 88.00% |
| Aromatase binding | + | 0.6727 | 67.27% |
| PPAR gamma | + | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.8196 | 81.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 98.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.20% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.13% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.09% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.92% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.34% | 97.28% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.71% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.84% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.43% | 92.68% |
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 | 194401 |
| LOTUS | LTS0024851 |
| wikiData | Q77569606 |