(E)-1,6-Dioxo-isodendrolasin
| Internal ID | e6f349e5-6461-4c40-b75e-f9fab02a8350 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (4E)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione |
| SMILES (Canonical) | CC(=CC(=O)C=C(C)CCC(=O)C1=COC=C1)C |
| SMILES (Isomeric) | CC(=CC(=O)/C=C(\C)/CCC(=O)C1=COC=C1)C |
| InChI | InChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9+ |
| InChI Key | BPECSJWVNSQYFV-FMIVXFBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 47.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (E)-1,6-Dioxo-isodendrolasin |
| 1,6-Dioxoisodendrolasin, (E)- |
| UNII-W7SW82ZQ2S |
| (4E)-1-(3-Furyl)-4,8-dimethyl-nona-4,7-diene-1,6-dione |
| 4,7-Nonadiene-1,6-dione, 1-(3-furanyl)-4,8-dimethyl-, (E)- |
| 92448-66-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8367 | 83.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5773 | 57.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6393 | 63.93% |
| P-glycoprotein inhibitior | - | 0.8996 | 89.96% |
| P-glycoprotein substrate | - | 0.9068 | 90.68% |
| CYP3A4 substrate | - | 0.5855 | 58.55% |
| CYP2C9 substrate | + | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.8340 | 83.40% |
| CYP2C9 inhibition | - | 0.6584 | 65.84% |
| CYP2C19 inhibition | - | 0.6179 | 61.79% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | + | 0.5851 | 58.51% |
| CYP2C8 inhibition | - | 0.8345 | 83.45% |
| CYP inhibitory promiscuity | - | 0.5502 | 55.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5292 | 52.92% |
| Eye corrosion | - | 0.8361 | 83.61% |
| Eye irritation | + | 0.5512 | 55.12% |
| Skin irritation | + | 0.5479 | 54.79% |
| Skin corrosion | - | 0.8273 | 82.73% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3915 | 39.15% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6630 | 66.30% |
| skin sensitisation | + | 0.6444 | 64.44% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5867 | 58.67% |
| Acute Oral Toxicity (c) | III | 0.6959 | 69.59% |
| Estrogen receptor binding | - | 0.6016 | 60.16% |
| Androgen receptor binding | - | 0.6764 | 67.64% |
| Thyroid receptor binding | - | 0.7797 | 77.97% |
| Glucocorticoid receptor binding | - | 0.5743 | 57.43% |
| Aromatase binding | - | 0.5926 | 59.26% |
| PPAR gamma | - | 0.5409 | 54.09% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8755 | 87.55% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.45% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.79% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.73% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.32% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.20% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163203596 |
| LOTUS | LTS0208491 |
| wikiData | Q104941950 |