5-Deoxyfusarubin
| Internal ID | 0e97051e-e427-4052-aef6-39a6dc5cb355 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 3,9-dihydroxy-7-methoxy-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)OC)O |
| SMILES (Isomeric) | CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O |
| InChI | InChI=1S/C15H14O6/c1-15(19)5-9-10(6-21-15)14(18)12-8(13(9)17)3-7(20-2)4-11(12)16/h3-4,16,19H,5-6H2,1-2H3 |
| InChI Key | RYQOFJPFFVZQTC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 132899-05-9 |
| 9-desmethylherbarine |
| 3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione |
| CHEMBL4204528 |
| DTXSID40927863 |
| 3,4-Dihydro-3,9-dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-5,10-dione |
| 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3,9-dihydroxy-7-methoxy-3-methyl- |
| 3,9-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.7284 | 72.84% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7942 | 79.42% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | - | 0.8996 | 89.96% |
| P-glycoprotein substrate | - | 0.9290 | 92.90% |
| CYP3A4 substrate | + | 0.5871 | 58.71% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.5719 | 57.19% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.6048 | 60.48% |
| CYP2D6 inhibition | - | 0.7463 | 74.63% |
| CYP1A2 inhibition | + | 0.6511 | 65.11% |
| CYP2C8 inhibition | - | 0.7792 | 77.92% |
| CYP inhibitory promiscuity | - | 0.8415 | 84.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | + | 0.7642 | 76.42% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7878 | 78.78% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.7985 | 79.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7320 | 73.20% |
| Acute Oral Toxicity (c) | III | 0.4403 | 44.03% |
| Estrogen receptor binding | + | 0.8962 | 89.62% |
| Androgen receptor binding | + | 0.6551 | 65.51% |
| Thyroid receptor binding | - | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.8748 | 87.48% |
| Aromatase binding | + | 0.6724 | 67.24% |
| PPAR gamma | + | 0.6987 | 69.87% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 98.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.07% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.50% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.49% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.78% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.49% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.32% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.00% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.99% | 92.94% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.24% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.12% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.70% | 95.53% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.55% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.49% | 96.21% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.11% | 80.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.48% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
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 | 125572 |
| LOTUS | LTS0057727 |
| wikiData | Q82902568 |