2H-1-Benzopyran-2-one, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy-
| Internal ID | 8728f2d7-bd05-48f1-abdf-0466cf5ac79b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-16(2,19)15(18)14(21-4)10-7-9-5-6-13(17)22-11(9)8-12(10)20-3/h5-8,14-15,18-19H,1-4H3/t14-,15+/m1/s1 |
| InChI Key | GIRZZQJILPTTEK-CABCVRRESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 425370-70-3 |
| orb1941386 |
| HY-N10856 |
| DA-60132 |
| CS-0637245 |
| 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one |
![2D Structure of 2H-1-Benzopyran-2-one, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy-](https://plantaedb.com/storage/docs/compounds/2023/07/2h-1-benzopyran-2-one-6-1r2s-23-dihydroxy-1-methoxy-3-methylbutyl-7-methoxy-.jpg "2D Structure of 2H-1-Benzopyran-2-one, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9158 | 91.58% |
| Caco-2 | + | 0.7977 | 79.77% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7301 | 73.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5769 | 57.69% |
| P-glycoprotein inhibitior | - | 0.7310 | 73.10% |
| P-glycoprotein substrate | - | 0.7653 | 76.53% |
| CYP3A4 substrate | - | 0.5180 | 51.80% |
| CYP2C9 substrate | - | 0.6589 | 65.89% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.8474 | 84.74% |
| CYP2C9 inhibition | - | 0.9635 | 96.35% |
| CYP2C19 inhibition | - | 0.8171 | 81.71% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | + | 0.5729 | 57.29% |
| CYP2C8 inhibition | - | 0.7492 | 74.92% |
| CYP inhibitory promiscuity | - | 0.8393 | 83.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5256 | 52.56% |
| Acute Oral Toxicity (c) | III | 0.6384 | 63.84% |
| Estrogen receptor binding | + | 0.5681 | 56.81% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6308 | 63.08% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | + | 0.6235 | 62.35% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 | 96.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.15% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.73% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.01% | 94.45% |
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