2-(2-oxo-4-phenylbutyl)-4-phenyl-7-(2-phenylethenyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
| Internal ID | 6807ea4f-fc5e-476c-9a4b-562c17c920d1 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 2-(2-oxo-4-phenylbutyl)-4-phenyl-7-(2-phenylethenyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one |
| SMILES (Canonical) | C1C(OC2=C(C1C3=CC=CC=C3)C(=O)OC(=C2)C=CC4=CC=CC=C4)CC(=O)CCC5=CC=CC=C5 |
| SMILES (Isomeric) | C1C(OC2=C(C1C3=CC=CC=C3)C(=O)OC(=C2)C=CC4=CC=CC=C4)CC(=O)CCC5=CC=CC=C5 |
| InChI | InChI=1S/C32H28O4/c33-26(18-16-23-10-4-1-5-11-23)20-28-21-29(25-14-8-3-9-15-25)31-30(35-28)22-27(36-32(31)34)19-17-24-12-6-2-7-13-24/h1-15,17,19,22,28-29H,16,18,20-21H2 |
| InChI Key | IAIGBNIWSBFKNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O4 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-(2-oxo-4-phenylbutyl)-4-phenyl-7-(2-phenylethenyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-oxo-4-phenylbutyl-4-phenyl-7-2-phenylethenyl-34-dihydro-2h-pyrano32-cpyran-5-one.jpg "2D Structure of 2-(2-oxo-4-phenylbutyl)-4-phenyl-7-(2-phenylethenyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.7374 | 73.74% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7327 | 73.27% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | + | 0.9270 | 92.70% |
| P-glycoprotein substrate | - | 0.5650 | 56.50% |
| CYP3A4 substrate | + | 0.5802 | 58.02% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | + | 0.5989 | 59.89% |
| CYP2C9 inhibition | + | 0.6139 | 61.39% |
| CYP2C19 inhibition | + | 0.5177 | 51.77% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.5789 | 57.89% |
| CYP2C8 inhibition | + | 0.8078 | 80.78% |
| CYP inhibitory promiscuity | - | 0.5135 | 51.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9365 | 93.65% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9106 | 91.06% |
| Acute Oral Toxicity (c) | III | 0.4943 | 49.43% |
| Estrogen receptor binding | + | 0.8573 | 85.73% |
| Androgen receptor binding | + | 0.8136 | 81.36% |
| Thyroid receptor binding | - | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.5785 | 57.85% |
| Aromatase binding | + | 0.5239 | 52.39% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 98.50% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 97.77% | 92.51% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.60% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.51% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.93% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.29% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.67% | 98.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.66% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.13% | 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 | 85082345 |
| LOTUS | LTS0247805 |
| wikiData | Q105036119 |