Alternariol 2,4-dimethyl ether
| Internal ID | 3618a40e-4d6e-48e7-acf5-363c0eb8682c |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 3-hydroxy-7,9-dimethoxy-1-methylbenzo[c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O5/c1-8-4-9(17)5-13-14(8)11-6-10(19-2)7-12(20-3)15(11)16(18)21-13/h4-7,17H,1-3H3 |
| InChI Key | YLWPIKMCIOUJLN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| DTXSID501189587 |
| 3-Hydroxy-7,9-dimethoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one |
| 3-hydroxy-7,9-dimethoxy-1-methyl-6h-benzo[2,1-c]chromen-6-one |
| 62827-47-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.8372 | 83.72% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6308 | 63.08% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5775 | 57.75% |
| P-glycoprotein inhibitior | - | 0.6787 | 67.87% |
| P-glycoprotein substrate | - | 0.8415 | 84.15% |
| CYP3A4 substrate | + | 0.5194 | 51.94% |
| CYP2C9 substrate | - | 0.6417 | 64.17% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.6893 | 68.93% |
| CYP2C9 inhibition | - | 0.9449 | 94.49% |
| CYP2C19 inhibition | - | 0.8964 | 89.64% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | + | 0.7956 | 79.56% |
| CYP2C8 inhibition | - | 0.6380 | 63.80% |
| CYP inhibitory promiscuity | - | 0.7616 | 76.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5190 | 51.90% |
| Eye corrosion | - | 0.9418 | 94.18% |
| Eye irritation | + | 0.9216 | 92.16% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.9913 | 99.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5144 | 51.44% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9656 | 96.56% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5646 | 56.46% |
| Acute Oral Toxicity (c) | II | 0.5486 | 54.86% |
| Estrogen receptor binding | + | 0.8008 | 80.08% |
| Androgen receptor binding | + | 0.7212 | 72.12% |
| Thyroid receptor binding | + | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.6971 | 69.71% |
| Aromatase binding | + | 0.7974 | 79.74% |
| PPAR gamma | + | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8609 | 86.09% |
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 | 97.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.41% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.38% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.30% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.26% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.04% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.43% | 97.36% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.09% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.04% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.75% | 85.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.36% | 93.18% |
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 | 73212177 |
| LOTUS | LTS0020374 |
| wikiData | Q77384277 |