2-(2-Oxo-4-phenylbutyl)-4-phenyl-7-(2-phenylethenyl)-2,3,4,6-tetrahydrochromen-5-one
| Internal ID | 6af551a4-1e4b-43bd-8e3d-9880937c36a2 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 2-(2-oxo-4-phenylbutyl)-4-phenyl-7-(2-phenylethenyl)-2,3,4,6-tetrahydrochromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H30O3/c34-28(19-18-25-12-6-2-7-13-25)22-29-23-30(27-14-8-3-9-15-27)33-31(35)20-26(21-32(33)36-29)17-16-24-10-4-1-5-11-24/h1-17,21,29-30H,18-20,22-23H2 |
| InChI Key | JOMNSZQNMFKJCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H30O3 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.7514 | 75.14% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5801 | 58.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9711 | 97.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein substrate | - | 0.6419 | 64.19% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8306 | 83.06% |
| CYP3A4 inhibition | + | 0.7372 | 73.72% |
| CYP2C9 inhibition | - | 0.6075 | 60.75% |
| CYP2C19 inhibition | - | 0.5968 | 59.68% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.5483 | 54.83% |
| CYP2C8 inhibition | + | 0.7778 | 77.78% |
| CYP inhibitory promiscuity | + | 0.6915 | 69.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.7452 | 74.52% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | + | 0.5630 | 56.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9234 | 92.34% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6181 | 61.81% |
| skin sensitisation | - | 0.7653 | 76.53% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6819 | 68.19% |
| Acute Oral Toxicity (c) | III | 0.5422 | 54.22% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7359 | 73.59% |
| Thyroid receptor binding | - | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.5486 | 54.86% |
| Aromatase binding | - | 0.6125 | 61.25% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 95.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.70% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.18% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.97% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.10% | 93.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.67% | 96.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.89% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.73% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.04% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.59% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.35% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162935585 |
| LOTUS | LTS0158491 |
| wikiData | Q105132431 |