3-(2,4-Dihydroxyheptyl)-6,8-dihydroxyisochromen-1-one
| Internal ID | 82cea8df-bb50-4f89-b2e0-a6de2e25b960 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(2,4-dihydroxyheptyl)-6,8-dihydroxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-2-3-10(17)6-12(19)7-13-5-9-4-11(18)8-14(20)15(9)16(21)22-13/h4-5,8,10,12,17-20H,2-3,6-7H2,1H3 |
| InChI Key | HAVDCISWEFIHPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9191 | 91.91% |
| Caco-2 | + | 0.5302 | 53.02% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4890 | 48.90% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7330 | 73.30% |
| P-glycoprotein inhibitior | - | 0.9051 | 90.51% |
| P-glycoprotein substrate | - | 0.6665 | 66.65% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6812 | 68.12% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | + | 0.7826 | 78.26% |
| CYP2C9 inhibition | - | 0.8940 | 89.40% |
| CYP2C19 inhibition | - | 0.6330 | 63.30% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | - | 0.7877 | 78.77% |
| CYP inhibitory promiscuity | - | 0.8047 | 80.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7815 | 78.15% |
| Skin irritation | - | 0.7172 | 71.72% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7904 | 79.04% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.8751 | 87.51% |
| Androgen receptor binding | + | 0.7597 | 75.97% |
| Thyroid receptor binding | - | 0.4876 | 48.76% |
| Glucocorticoid receptor binding | + | 0.7386 | 73.86% |
| Aromatase binding | + | 0.6043 | 60.43% |
| PPAR gamma | + | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.75% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.22% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.54% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.51% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.91% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163072867 |
| LOTUS | LTS0052121 |
| wikiData | Q104167666 |