3-Hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
| Internal ID | 5f54b3af-9376-4659-8955-f5b1c4aebe0c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O4/c1-2-3-4-5-6-7-13-9-11-8-12(17)10-14(18)15(11)16(19)20-13/h4-8,10,13,17-18H,2-3,9H2,1H3 |
| InChI Key | NWSIBKOHHNLGBR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O4 |
| Molecular Weight | 274.31 g/mol |
| Exact Mass | 274.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9212 | 92.12% |
| Caco-2 | - | 0.5483 | 54.83% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.4809 | 48.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6937 | 69.37% |
| P-glycoprotein inhibitior | - | 0.8829 | 88.29% |
| P-glycoprotein substrate | - | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.5454 | 54.54% |
| CYP2C9 substrate | + | 0.6290 | 62.90% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | + | 0.7458 | 74.58% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6067 | 60.67% |
| CYP2D6 inhibition | - | 0.8086 | 80.86% |
| CYP1A2 inhibition | + | 0.6376 | 63.76% |
| CYP2C8 inhibition | - | 0.5626 | 56.26% |
| CYP inhibitory promiscuity | + | 0.6578 | 65.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5765 | 57.65% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | + | 0.7486 | 74.86% |
| Skin irritation | - | 0.6650 | 66.50% |
| Skin corrosion | - | 0.9009 | 90.09% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6723 | 67.23% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6405 | 64.05% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5447 | 54.47% |
| Acute Oral Toxicity (c) | I | 0.3923 | 39.23% |
| Estrogen receptor binding | + | 0.8041 | 80.41% |
| Androgen receptor binding | + | 0.7902 | 79.02% |
| Thyroid receptor binding | + | 0.5555 | 55.55% |
| Glucocorticoid receptor binding | + | 0.6957 | 69.57% |
| Aromatase binding | + | 0.6070 | 60.70% |
| PPAR gamma | + | 0.8239 | 82.39% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9167 | 91.67% |
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 | 96.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.92% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.89% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.72% | 96.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.29% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814302 |
| LOTUS | LTS0073167 |
| wikiData | Q104180089 |