3-(3,7-Dimethylocta-2,6-dienyl)-4-hydroxy-5-(hydroxymethyl)chromen-2-one
| Internal ID | 88ab71a4-6ae5-4211-9724-071ff071df6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(hydroxymethyl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,21-22H,4,7,11-12H2,1-3H3 |
| InChI Key | QXEJTIKYDZWZFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | + | 0.5934 | 59.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8492 | 84.92% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8130 | 81.30% |
| OATP1B3 inhibitior | + | 0.8617 | 86.17% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9130 | 91.30% |
| P-glycoprotein inhibitior | - | 0.4846 | 48.46% |
| P-glycoprotein substrate | - | 0.8359 | 83.59% |
| CYP3A4 substrate | + | 0.5486 | 54.86% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | + | 0.5735 | 57.35% |
| CYP2C9 inhibition | - | 0.5196 | 51.96% |
| CYP2C19 inhibition | + | 0.7236 | 72.36% |
| CYP2D6 inhibition | - | 0.6800 | 68.00% |
| CYP1A2 inhibition | + | 0.9318 | 93.18% |
| CYP2C8 inhibition | - | 0.8173 | 81.73% |
| CYP inhibitory promiscuity | - | 0.5076 | 50.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7543 | 75.43% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.7787 | 77.87% |
| Skin irritation | - | 0.7810 | 78.10% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5071 | 50.71% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8125 | 81.25% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7714 | 77.14% |
| Acute Oral Toxicity (c) | III | 0.5194 | 51.94% |
| Estrogen receptor binding | + | 0.8713 | 87.13% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.9098 | 90.98% |
| Aromatase binding | + | 0.7291 | 72.91% |
| PPAR gamma | + | 0.9450 | 94.50% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| 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 | 99.29% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 98.25% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.71% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.27% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.41% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.25% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.08% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.43% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.53% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162914932 |
| LOTUS | LTS0156444 |
| wikiData | Q105229556 |