Arthone E
| Internal ID | 1a35964e-1396-4886-92c8-79a7137d089e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl 3-hydroxy-2-[(3R)-3-hydroxy-4-methoxy-4-oxobutyl]-7-methyl-4-oxochromene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O8/c1-8-6-9(16(21)23-2)13-12(7-8)25-11(14(19)15(13)20)5-4-10(18)17(22)24-3/h6-7,10,18-19H,4-5H2,1-3H3/t10-/m1/s1 |
| InChI Key | VRDYWTRODIKQRL-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H18O8 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7228 | 72.28% |
| Caco-2 | + | 0.5140 | 51.40% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | + | 0.8329 | 83.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein inhibitior | - | 0.7301 | 73.01% |
| P-glycoprotein substrate | - | 0.6972 | 69.72% |
| CYP3A4 substrate | + | 0.5945 | 59.45% |
| CYP2C9 substrate | + | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.9386 | 93.86% |
| CYP2C9 inhibition | - | 0.8513 | 85.13% |
| CYP2C19 inhibition | - | 0.8992 | 89.92% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | + | 0.5336 | 53.36% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.6864 | 68.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5556 | 55.56% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.6160 | 61.60% |
| skin sensitisation | - | 0.9276 | 92.76% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7395 | 73.95% |
| Acute Oral Toxicity (c) | III | 0.4050 | 40.50% |
| Estrogen receptor binding | + | 0.8850 | 88.50% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | - | 0.6624 | 66.24% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.6428 | 64.28% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8171 | 81.71% |
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 | 98.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.08% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.96% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.25% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.53% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.14% | 81.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.08% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.10% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.74% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.74% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.00% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.76% | 95.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.44% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
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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| PubChem | 146684180 |
| LOTUS | LTS0252820 |
| wikiData | Q105291707 |