6-(3,7-Dimethylocta-1,6-dien-3-yl)-7-hydroxychromen-2-one
| Internal ID | 9fded17d-0a79-4835-a984-66e5962a9bf0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-(3,7-dimethylocta-1,6-dien-3-yl)-7-hydroxychromen-2-one |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)C1=C(C=C2C(=C1)C=CC(=O)O2)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C=C)C1=C(C=C2C(=C1)C=CC(=O)O2)O)C |
| InChI | InChI=1S/C19H22O3/c1-5-19(4,10-6-7-13(2)3)15-11-14-8-9-18(21)22-17(14)12-16(15)20/h5,7-9,11-12,20H,1,6,10H2,2-4H3 |
| InChI Key | ZQTMDIIEIDGPJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O3 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.8026 | 80.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6861 | 68.61% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8843 | 88.43% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8581 | 85.81% |
| P-glycoprotein inhibitior | - | 0.7367 | 73.67% |
| P-glycoprotein substrate | - | 0.7545 | 75.45% |
| CYP3A4 substrate | - | 0.5083 | 50.83% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | - | 0.8350 | 83.50% |
| CYP3A4 inhibition | - | 0.7950 | 79.50% |
| CYP2C9 inhibition | + | 0.6517 | 65.17% |
| CYP2C19 inhibition | + | 0.7108 | 71.08% |
| CYP2D6 inhibition | - | 0.8122 | 81.22% |
| CYP1A2 inhibition | + | 0.7585 | 75.85% |
| CYP2C8 inhibition | - | 0.6709 | 67.09% |
| CYP inhibitory promiscuity | + | 0.5130 | 51.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6698 | 66.98% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.6207 | 62.07% |
| Skin irritation | - | 0.6365 | 63.65% |
| Skin corrosion | - | 0.9047 | 90.47% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8849 | 88.49% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.6566 | 65.66% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.6211 | 62.11% |
| Estrogen receptor binding | + | 0.7370 | 73.70% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | + | 0.6762 | 67.62% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.7170 | 71.70% |
| PPAR gamma | + | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.8808 | 88.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.83% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.96% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.31% | 80.78% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.12% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.85% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10266707 |
| LOTUS | LTS0271308 |
| wikiData | Q105381745 |