Fischexanthone
| Internal ID | 8622fcfe-597f-4743-887d-c7ee63c33592 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-3-carboxylate |
| SMILES (Canonical) | COC(=O)C1=C(C2=C(C=C1)C(=O)C3=C(C=C(C=C3O2)CO)O)O |
| SMILES (Isomeric) | COC(=O)C1=C(C2=C(C=C1)C(=O)C3=C(C=C(C=C3O2)CO)O)O |
| InChI | InChI=1S/C16H12O7/c1-22-16(21)9-3-2-8-13(19)12-10(18)4-7(6-17)5-11(12)23-15(8)14(9)20/h2-5,17-18,20H,6H2,1H3 |
| InChI Key | DZMVLCHQYDIVOB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-3-carboxylate |
| RefChem:140492 |
| Methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-9H-xanthene-3-carboxylic acid |
| CHEBI:211000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7599 | 75.99% |
| Caco-2 | - | 0.7883 | 78.83% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6964 | 69.64% |
| OATP2B1 inhibitior | - | 0.5526 | 55.26% |
| OATP1B1 inhibitior | + | 0.8341 | 83.41% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6394 | 63.94% |
| P-glycoprotein inhibitior | - | 0.8661 | 86.61% |
| P-glycoprotein substrate | - | 0.6278 | 62.78% |
| CYP3A4 substrate | + | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8471 | 84.71% |
| CYP2C9 inhibition | + | 0.7200 | 72.00% |
| CYP2C19 inhibition | - | 0.7098 | 70.98% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.6206 | 62.06% |
| CYP2C8 inhibition | + | 0.6091 | 60.91% |
| CYP inhibitory promiscuity | - | 0.5538 | 55.38% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | + | 0.7241 | 72.41% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | + | 0.6836 | 68.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7326 | 73.26% |
| Micronuclear | + | 0.6674 | 66.74% |
| Hepatotoxicity | + | 0.5171 | 51.71% |
| skin sensitisation | - | 0.9313 | 93.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7824 | 78.24% |
| Acute Oral Toxicity (c) | III | 0.6480 | 64.80% |
| Estrogen receptor binding | + | 0.7703 | 77.03% |
| Androgen receptor binding | + | 0.7706 | 77.06% |
| Thyroid receptor binding | - | 0.6888 | 68.88% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | + | 0.5823 | 58.23% |
| PPAR gamma | + | 0.7947 | 79.47% |
| Honey bee toxicity | - | 0.9146 | 91.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8643 | 86.43% |
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 | 99.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.16% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.66% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.26% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.08% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.95% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.40% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.37% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.32% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.50% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.23% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.18% | 90.00% |
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 | 139588298 |
| LOTUS | LTS0263719 |
| wikiData | Q103818821 |