6-O-Demethyl-5-deoxyfusarubin
| Internal ID | 13cd32c1-a94d-423f-9f2d-abca8247d915 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 3,7,9-trihydroxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)O)O |
| SMILES (Isomeric) | CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)O)O |
| InChI | InChI=1S/C14H12O6/c1-14(19)4-8-9(5-20-14)13(18)11-7(12(8)17)2-6(15)3-10(11)16/h2-3,15-16,19H,4-5H2,1H3 |
| InChI Key | UOMAVGZJLAITCG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H12O6 |
| Molecular Weight | 276.24 g/mol |
| Exact Mass | 276.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 6-O-Demethyl-5-deoxyfusarubin |
| 132899-03-7 |
| RefChem:105137 |
| 3,7,9-trihydroxy-3-methyl-1,4-dihydrobenzo(g)isochromene-5,10-dione |
| DTXSID80927862 |
| 3,7,9-Trihydroxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.6479 | 64.79% |
| Blood Brain Barrier | - | 0.6822 | 68.22% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9199 | 91.99% |
| P-glycoprotein inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein substrate | - | 0.9190 | 91.90% |
| CYP3A4 substrate | + | 0.5625 | 56.25% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.6805 | 68.05% |
| CYP2C9 inhibition | - | 0.7064 | 70.64% |
| CYP2C19 inhibition | - | 0.6331 | 63.31% |
| CYP2D6 inhibition | - | 0.7983 | 79.83% |
| CYP1A2 inhibition | - | 0.5055 | 50.55% |
| CYP2C8 inhibition | - | 0.8278 | 82.78% |
| CYP inhibitory promiscuity | - | 0.8463 | 84.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | + | 0.8722 | 87.22% |
| Skin irritation | - | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7658 | 76.58% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.7680 | 76.80% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7562 | 75.62% |
| Acute Oral Toxicity (c) | III | 0.4617 | 46.17% |
| Estrogen receptor binding | + | 0.9128 | 91.28% |
| Androgen receptor binding | + | 0.6892 | 68.92% |
| Thyroid receptor binding | - | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.5207 | 52.07% |
| PPAR gamma | + | 0.6792 | 67.92% |
| Honey bee toxicity | - | 0.8994 | 89.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 98.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.98% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.63% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.31% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.28% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.97% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.43% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.95% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.51% | 93.10% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.10% | 85.30% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.38% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.59% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.46% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.35% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 195734 |
| LOTUS | LTS0248266 |
| wikiData | Q82902567 |