Alternariol 4-methyl-10-acetyl ether
| Internal ID | e4c4c556-c91b-4ee7-b2fb-578527a3d8a8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (7-hydroxy-9-methoxy-1-methyl-6-oxobenzo[c]chromen-3-yl) acetate |
| SMILES (Canonical) | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC(=O)C |
| InChI | InChI=1S/C17H14O6/c1-8-4-11(22-9(2)18)7-14-15(8)12-5-10(21-3)6-13(19)16(12)17(20)23-14/h4-7,19H,1-3H3 |
| InChI Key | LVYFGKPAJPVCMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | + | 0.7217 | 72.17% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6628 | 66.28% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | - | 0.6087 | 60.87% |
| P-glycoprotein substrate | - | 0.8208 | 82.08% |
| CYP3A4 substrate | + | 0.5323 | 53.23% |
| CYP2C9 substrate | + | 0.6412 | 64.12% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.8128 | 81.28% |
| CYP2C9 inhibition | - | 0.9481 | 94.81% |
| CYP2C19 inhibition | - | 0.9692 | 96.92% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | + | 0.5934 | 59.34% |
| CYP2C8 inhibition | - | 0.7339 | 73.39% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9560 | 95.60% |
| Eye irritation | + | 0.8109 | 81.09% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9855 | 98.55% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5064 | 50.64% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | - | 0.9709 | 97.09% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5855 | 58.55% |
| Acute Oral Toxicity (c) | II | 0.5201 | 52.01% |
| Estrogen receptor binding | + | 0.8442 | 84.42% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | - | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.8377 | 83.77% |
| Aromatase binding | + | 0.8001 | 80.01% |
| PPAR gamma | + | 0.7503 | 75.03% |
| Honey bee toxicity | - | 0.7377 | 73.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9018 | 90.18% |
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 | 99.38% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.19% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.41% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.79% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.23% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.21% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.59% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.87% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.58% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.98% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.09% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25129051 |
| LOTUS | LTS0027011 |
| wikiData | Q77376928 |