6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one
| Internal ID | 7780f02c-81eb-4444-adfd-ec56c2b02175 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one |
| SMILES (Canonical) | CCOC(=C)CC(C1=CC=C(C=C1)O)C2=C(C=C(C(=C2C)C3=CC(=CC(=O)O3)OC)O)O |
| SMILES (Isomeric) | CCOC(=C)C[C@H](C1=CC=C(C=C1)O)C2=C(C=C(C(=C2C)C3=CC(=CC(=O)O3)OC)O)O |
| InChI | InChI=1S/C25H26O7/c1-5-31-14(2)10-19(16-6-8-17(26)9-7-16)24-15(3)25(21(28)13-20(24)27)22-11-18(30-4)12-23(29)32-22/h6-9,11-13,19,26-28H,2,5,10H2,1,3-4H3/t19-/m1/s1 |
| InChI Key | ILEJZSIVWGEINV-LJQANCHMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H26O7 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/b5f83540-24e7-11ee-a890-79d3a8527ac3.jpg "2D Structure of 6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8650 | 86.50% |
| Caco-2 | - | 0.5723 | 57.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8513 | 85.13% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8077 | 80.77% |
| OATP1B3 inhibitior | + | 0.8870 | 88.70% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | + | 0.8308 | 83.08% |
| P-glycoprotein substrate | - | 0.6800 | 68.00% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | + | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | + | 0.6187 | 61.87% |
| CYP2C9 inhibition | + | 0.5205 | 52.05% |
| CYP2C19 inhibition | + | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.5888 | 58.88% |
| CYP2C8 inhibition | + | 0.6491 | 64.91% |
| CYP inhibitory promiscuity | + | 0.9054 | 90.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8739 | 87.39% |
| Skin irritation | - | 0.8384 | 83.84% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8581 | 85.81% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5546 | 55.46% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.8343 | 83.43% |
| Thyroid receptor binding | + | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | + | 0.8482 | 84.82% |
| Aromatase binding | + | 0.5504 | 55.04% |
| PPAR gamma | + | 0.6185 | 61.85% |
| Honey bee toxicity | - | 0.7693 | 76.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 96.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.12% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.75% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.69% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.55% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.61% | 80.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.60% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 85.28% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.13% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.26% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.18% | 92.68% |
| PubChem | 44407788 |
| NPASS | NPC185777 |
| LOTUS | LTS0116396 |
| wikiData | Q105115150 |