8-Hydroxy-3-(4-phenylbuta-1,3-dienyl)isochromen-1-one
| Internal ID | a9eff327-1013-4005-893e-32f79b03626f |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 8-hydroxy-3-(4-phenylbuta-1,3-dienyl)isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O3/c20-17-12-6-10-15-13-16(22-19(21)18(15)17)11-5-4-9-14-7-2-1-3-8-14/h1-13,20H |
| InChI Key | IFFMOWIJJAFQJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O3 |
| Molecular Weight | 290.30 g/mol |
| Exact Mass | 290.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5810 | 58.10% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.4225 | 42.25% |
| OATP2B1 inhibitior | - | 0.7240 | 72.40% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9862 | 98.62% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6218 | 62.18% |
| P-glycoprotein inhibitior | - | 0.7322 | 73.22% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | - | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.5512 | 55.12% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.7279 | 72.79% |
| CYP2C9 inhibition | - | 0.8563 | 85.63% |
| CYP2C19 inhibition | - | 0.6698 | 66.98% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | + | 0.6622 | 66.22% |
| CYP2C8 inhibition | + | 0.4707 | 47.07% |
| CYP inhibitory promiscuity | - | 0.7800 | 78.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.4259 | 42.59% |
| Eye corrosion | - | 0.9271 | 92.71% |
| Eye irritation | + | 0.9542 | 95.42% |
| Skin irritation | + | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9881 | 98.81% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.7158 | 71.58% |
| skin sensitisation | - | 0.6219 | 62.19% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4904 | 49.04% |
| Acute Oral Toxicity (c) | II | 0.5689 | 56.89% |
| Estrogen receptor binding | + | 0.9773 | 97.73% |
| Androgen receptor binding | + | 0.8575 | 85.75% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | + | 0.9359 | 93.59% |
| PPAR gamma | + | 0.8899 | 88.99% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 97.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 92.60% | 89.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.65% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.59% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.55% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.22% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.10% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.94% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.34% | 95.50% |
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| PubChem | 85424385 |
| LOTUS | LTS0134079 |
| wikiData | Q104168733 |