4-Hydroxyalternariol 9-methyl ether
| Internal ID | 6ca44733-78de-412a-a288-ae796b302a0b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7,8-dihydroxycoumarins |
| IUPAC Name | 3,4,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O |
| InChI | InChI=1S/C15H12O6/c1-6-3-10(17)13(18)14-11(6)8-4-7(20-2)5-9(16)12(8)15(19)21-14/h3-5,16-18H,1-2H3 |
| InChI Key | BVYAURIYXKOUPX-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 | 2.90 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 959417-17-5 |
| CHEMBL520144 |
| 4-Hydroxyalternariol-9-methyl ether |
| 3,4,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one |
| HY-N9714 |
| BDBM50479266 |
| 3-Hydroxyalternariol 5-O-methyl ether |
| AKOS040761141 |
| CS-0203653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8884 | 88.84% |
| Caco-2 | + | 0.5596 | 55.96% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6991 | 69.91% |
| OATP2B1 inhibitior | - | 0.6942 | 69.42% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7377 | 73.77% |
| P-glycoprotein inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein substrate | - | 0.9045 | 90.45% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5683 | 56.83% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.8537 | 85.37% |
| CYP2C9 inhibition | - | 0.9591 | 95.91% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | + | 0.8123 | 81.23% |
| CYP2C8 inhibition | - | 0.6136 | 61.36% |
| CYP inhibitory promiscuity | - | 0.7384 | 73.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | + | 0.8267 | 82.67% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7297 | 72.97% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5713 | 57.13% |
| skin sensitisation | - | 0.9214 | 92.14% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8217 | 82.17% |
| Acute Oral Toxicity (c) | II | 0.4999 | 49.99% |
| Estrogen receptor binding | + | 0.7888 | 78.88% |
| Androgen receptor binding | + | 0.6542 | 65.42% |
| Thyroid receptor binding | - | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.9366 | 93.66% |
| Aromatase binding | + | 0.7013 | 70.13% |
| PPAR gamma | + | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9303 | 93.03% |
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 | 99.49% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.90% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.47% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.28% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.01% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.83% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.76% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.73% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.12% | 94.42% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.60% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 81.09% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.33% | 95.50% |
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 | 24899916 |
| LOTUS | LTS0266547 |
| wikiData | Q77506390 |