(2E,4E)-5-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpenta-2,4-dienal
| Internal ID | d7bd0040-7c54-4208-874b-64df32be8222 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2E,4E)-5-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpenta-2,4-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O3/c1-12(11-18)5-4-7-17(3)8-6-14-10-15(19)9-13(2)16(14)20-17/h4-11,19H,1-3H3/b7-4+,12-5+/t17-/m0/s1 |
| InChI Key | PNWHHDRBDNXHRK-GQUMGHQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H18O3 |
| Molecular Weight | 270.32 g/mol |
| Exact Mass | 270.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2E,4E)-5-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpenta-2,4-dienal](https://plantaedb.com/storage/docs/compounds/2023/11/2e4e-5-2s-6-hydroxy-28-dimethylchromen-2-yl-2-methylpenta-24-dienal.jpg "2D Structure of (2E,4E)-5-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpenta-2,4-dienal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8801 | 88.01% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7805 | 78.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8237 | 82.37% |
| OATP1B3 inhibitior | + | 0.9804 | 98.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7641 | 76.41% |
| P-glycoprotein inhibitior | - | 0.8611 | 86.11% |
| P-glycoprotein substrate | - | 0.7694 | 76.94% |
| CYP3A4 substrate | + | 0.6156 | 61.56% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | + | 0.5340 | 53.40% |
| CYP2C9 inhibition | + | 0.5777 | 57.77% |
| CYP2C19 inhibition | + | 0.7779 | 77.79% |
| CYP2D6 inhibition | - | 0.8194 | 81.94% |
| CYP1A2 inhibition | + | 0.7777 | 77.77% |
| CYP2C8 inhibition | + | 0.4706 | 47.06% |
| CYP inhibitory promiscuity | + | 0.7312 | 73.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9231 | 92.31% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.5328 | 53.28% |
| Skin irritation | - | 0.5229 | 52.29% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7722 | 77.22% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.5318 | 53.18% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7056 | 70.56% |
| Acute Oral Toxicity (c) | III | 0.7161 | 71.61% |
| Estrogen receptor binding | + | 0.9557 | 95.57% |
| Androgen receptor binding | - | 0.6665 | 66.65% |
| Thyroid receptor binding | + | 0.7317 | 73.17% |
| Glucocorticoid receptor binding | + | 0.6084 | 60.84% |
| Aromatase binding | + | 0.8734 | 87.34% |
| PPAR gamma | + | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.8539 | 85.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9306 | 93.06% |
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 | 97.72% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.31% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.27% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.73% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163188313 |
| LOTUS | LTS0132392 |
| wikiData | Q105212241 |