Alternariol 1'-hydroxy-9-methyl ether
| Internal ID | 4cdf0457-4d42-44bc-9c74-a6c00e94567a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 3,7-dihydroxy-1-(hydroxymethyl)-9-methoxybenzo[c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O6/c1-20-9-4-10-13-7(6-16)2-8(17)3-12(13)21-15(19)14(10)11(18)5-9/h2-5,16-18H,6H2,1H3 |
| InChI Key | PZCLDCDZVWLDPA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H12O6 |
| Molecular Weight | 288.25 g/mol |
| Exact Mass | 288.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9089 | 90.89% |
| Caco-2 | + | 0.5759 | 57.59% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7211 | 72.11% |
| OATP2B1 inhibitior | - | 0.6943 | 69.43% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6692 | 66.92% |
| P-glycoprotein inhibitior | - | 0.7932 | 79.32% |
| P-glycoprotein substrate | - | 0.8419 | 84.19% |
| CYP3A4 substrate | + | 0.5228 | 52.28% |
| CYP2C9 substrate | - | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.6894 | 68.94% |
| CYP2C9 inhibition | + | 0.5536 | 55.36% |
| CYP2C19 inhibition | - | 0.5816 | 58.16% |
| CYP2D6 inhibition | - | 0.8191 | 81.91% |
| CYP1A2 inhibition | + | 0.6232 | 62.32% |
| CYP2C8 inhibition | - | 0.7230 | 72.30% |
| CYP inhibitory promiscuity | + | 0.6214 | 62.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | + | 0.8963 | 89.63% |
| Skin irritation | - | 0.7638 | 76.38% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7838 | 78.38% |
| Micronuclear | + | 0.6674 | 66.74% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9487 | 94.87% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7247 | 72.47% |
| Acute Oral Toxicity (c) | III | 0.7099 | 70.99% |
| Estrogen receptor binding | + | 0.7762 | 77.62% |
| Androgen receptor binding | + | 0.7914 | 79.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8763 | 87.63% |
| Aromatase binding | + | 0.7573 | 75.73% |
| PPAR gamma | + | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7196 | 71.96% |
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 | 99.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.22% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.46% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.01% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.28% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.93% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.56% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.64% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591651 |
| LOTUS | LTS0094931 |
| wikiData | Q104955881 |