8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-6,7-dimethoxychromen-2-one
| Internal ID | 5b8ba38c-e3f9-42a1-9b13-3ff699bce86e |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-6,7-dimethoxychromen-2-one |
| SMILES (Canonical) | CCOC(C)(C)C(CC1=C2C(=CC(=C1OC)OC)C=CC(=O)O2)O |
| SMILES (Isomeric) | CCOC(C)(C)[C@H](CC1=C2C(=CC(=C1OC)OC)C=CC(=O)O2)O |
| InChI | InChI=1S/C18H24O6/c1-6-23-18(2,3)14(19)10-12-16-11(7-8-15(20)24-16)9-13(21-4)17(12)22-5/h7-9,14,19H,6,10H2,1-5H3/t14-/m0/s1 |
| InChI Key | GKPVLEYIQKNZJC-AWEZNQCLSA-N |
| Popularity | 0 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 |
| There are no found synonyms. |
![2D Structure of 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-6,7-dimethoxychromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-2s-3-ethoxy-2-hydroxy-3-methylbutyl-67-dimethoxychromen-2-one.jpg "2D Structure of 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-6,7-dimethoxychromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.7704 | 77.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6951 | 69.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6370 | 63.70% |
| P-glycoprotein inhibitior | - | 0.4471 | 44.71% |
| P-glycoprotein substrate | - | 0.8315 | 83.15% |
| CYP3A4 substrate | + | 0.5192 | 51.92% |
| 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 | + | 0.5193 | 51.93% |
| CYP inhibitory promiscuity | - | 0.8070 | 80.70% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8649 | 86.49% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8141 | 81.41% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8699 | 86.99% |
| Acute Oral Toxicity (c) | III | 0.4542 | 45.42% |
| Estrogen receptor binding | + | 0.8565 | 85.65% |
| Androgen receptor binding | + | 0.6340 | 63.40% |
| Thyroid receptor binding | + | 0.7077 | 70.77% |
| Glucocorticoid receptor binding | + | 0.8018 | 80.18% |
| Aromatase binding | + | 0.6921 | 69.21% |
| PPAR gamma | + | 0.7818 | 78.18% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.01% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.12% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.27% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.18% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.03% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.60% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.25% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.03% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.25% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.07% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.34% | 97.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.63% | 93.99% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.25% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163079429 |
| LOTUS | LTS0181132 |
| wikiData | Q105010187 |