6-[7-[2-(1-Hydroxyprop-2-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one
| Internal ID | b96523b7-45db-47f6-9e88-b8f6fd412023 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 6-[7-[2-(1-hydroxyprop-2-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C=CC=CC(=CCC2=C(C(=C(C(=O)O2)C)OC)C)C)C(C=C)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C=CC=CC(=CCC2=C(C(=C(C(=O)O2)C)OC)C)C)C(C=C)O |
| InChI | InChI=1S/C26H30O4/c1-7-23(27)22-16-18(3)12-14-21(22)11-9-8-10-17(2)13-15-24-19(4)25(29-6)20(5)26(28)30-24/h7-14,16,23,27H,1,15H2,2-6H3 |
| InChI Key | IARZNGNUCPKITA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O4 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[7-[2-(1-Hydroxyprop-2-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/dfccda10-8616-11ee-8c4a-8b6eec998f00.jpg "2D Structure of 6-[7-[2-(1-Hydroxyprop-2-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.5779 | 57.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7627 | 76.27% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8797 | 87.97% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | + | 0.8916 | 89.16% |
| P-glycoprotein substrate | - | 0.6295 | 62.95% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.6667 | 66.67% |
| CYP2C9 inhibition | - | 0.8866 | 88.66% |
| CYP2C19 inhibition | + | 0.7941 | 79.41% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.6486 | 64.86% |
| CYP2C8 inhibition | + | 0.5168 | 51.68% |
| CYP inhibitory promiscuity | + | 0.6978 | 69.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8751 | 87.51% |
| Carcinogenicity (trinary) | Non-required | 0.7168 | 71.68% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.7707 | 77.07% |
| Skin corrosion | - | 0.9784 | 97.84% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9541 | 95.41% |
| Micronuclear | + | 0.5418 | 54.18% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8158 | 81.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7433 | 74.33% |
| Acute Oral Toxicity (c) | III | 0.4981 | 49.81% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | + | 0.6499 | 64.99% |
| Thyroid receptor binding | + | 0.7254 | 72.54% |
| Glucocorticoid receptor binding | + | 0.7899 | 78.99% |
| Aromatase binding | + | 0.7015 | 70.15% |
| PPAR gamma | + | 0.8373 | 83.73% |
| Honey bee toxicity | - | 0.7856 | 78.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 98.20% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.16% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.37% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.31% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.37% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.75% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.31% | 94.00% |
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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| There are no matching plants. |
| PubChem | 162883248 |
| LOTUS | LTS0200133 |
| wikiData | Q104168574 |