8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one
| Internal ID | e3e8e6f7-e271-4558-88f8-ce17653db16b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one |
| SMILES (Canonical) | CCOC(C)(C)C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O |
| SMILES (Isomeric) | CCOC(C)(C)C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O |
| InChI | InChI=1S/C18H24O6/c1-6-23-18(2,3)15(19)9-12-14(22-5)10-13(21-4)11-7-8-16(20)24-17(11)12/h7-8,10,15,19H,6,9H2,1-5H3 |
| InChI Key | VLSPUKODWJUOMJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O6 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 70849-88-6 |
| CHEMBL3426686 |
| HY-N10812 |
| CS-0636489 |
| 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxycoumarin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.7359 | 73.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6951 | 69.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7279 | 72.79% |
| P-glycoprotein inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein substrate | - | 0.6857 | 68.57% |
| CYP3A4 substrate | + | 0.5329 | 53.29% |
| CYP2C9 substrate | - | 0.6435 | 64.35% |
| CYP2D6 substrate | - | 0.7811 | 78.11% |
| CYP3A4 inhibition | - | 0.8262 | 82.62% |
| CYP2C9 inhibition | - | 0.6485 | 64.85% |
| CYP2C19 inhibition | - | 0.5474 | 54.74% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | + | 0.6886 | 68.86% |
| CYP2C8 inhibition | + | 0.5185 | 51.85% |
| CYP inhibitory promiscuity | - | 0.8070 | 80.70% |
| UGT catelyzed | - | 0.7638 | 76.38% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7859 | 78.59% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7535 | 75.35% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7960 | 79.60% |
| Acute Oral Toxicity (c) | III | 0.4542 | 45.42% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.8560 | 85.60% |
| Aromatase binding | + | 0.7461 | 74.61% |
| PPAR gamma | + | 0.7703 | 77.03% |
| Honey bee toxicity | - | 0.7160 | 71.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.76% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.46% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.98% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.15% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.17% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.06% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.05% | 93.99% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.99% | 94.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118737347 |
| LOTUS | LTS0030090 |
| wikiData | Q105288664 |