6-O-Demethyl-5-deoxyanhydrofusarubin
| Internal ID | 6e903f16-06ce-4a10-a26e-b21faf4f60c5 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 7,9-dihydroxy-3-methyl-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10O5/c1-6-2-8-10(5-19-6)14(18)12-9(13(8)17)3-7(15)4-11(12)16/h2-4,15-16H,5H2,1H3 |
| InChI Key | ATLURBSTOUCQEI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H10O5 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 132899-04-8 |
| 6-Ddaf |
| 7,9-dihydroxy-3-methyl-1H-benzo[g]isochromene-5,10-dione |
| CHEMBL479229 |
| DTXSID00157841 |
| 1H-Naphtho(2,3-c)pyran-5,10-dione, 7,9-dihydroxy-3-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.6496 | 64.96% |
| Blood Brain Barrier | - | 0.7951 | 79.51% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7386 | 73.86% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9178 | 91.78% |
| P-glycoprotein inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein substrate | - | 0.9070 | 90.70% |
| CYP3A4 substrate | + | 0.5090 | 50.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | + | 0.5497 | 54.97% |
| CYP2C9 inhibition | + | 0.8207 | 82.07% |
| CYP2C19 inhibition | + | 0.7342 | 73.42% |
| CYP2D6 inhibition | - | 0.7060 | 70.60% |
| CYP1A2 inhibition | + | 0.9030 | 90.30% |
| CYP2C8 inhibition | - | 0.8257 | 82.57% |
| CYP inhibitory promiscuity | + | 0.7940 | 79.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | + | 0.9071 | 90.71% |
| Skin irritation | - | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7938 | 79.38% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7206 | 72.06% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | III | 0.5055 | 50.55% |
| Estrogen receptor binding | + | 0.8232 | 82.32% |
| Androgen receptor binding | + | 0.5787 | 57.87% |
| Thyroid receptor binding | - | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.7405 | 74.05% |
| Aromatase binding | - | 0.4870 | 48.70% |
| PPAR gamma | + | 0.5846 | 58.46% |
| Honey bee toxicity | - | 0.9030 | 90.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 95.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.66% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.94% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.33% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.18% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.78% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.50% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.50% | 96.38% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.11% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.46% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.11% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.14% | 91.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.13% | 96.67% |
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 | 125571 |
| LOTUS | LTS0177012 |
| wikiData | Q83026003 |