Daldinione E
| Internal ID | a0649211-a849-46fc-a966-f834972dfae7 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 7-ethyl-8-hydroxy-6-methoxy-3,4-dimethyl-2-benzoxepine-1,5-dione |
| SMILES (Canonical) | CCC1=C(C=C2C(=C1OC)C(=O)C(=C(OC2=O)C)C)O |
| SMILES (Isomeric) | CCC1=C(C=C2C(=C1OC)C(=O)C(=C(OC2=O)C)C)O |
| InChI | InChI=1S/C15H16O5/c1-5-9-11(16)6-10-12(14(9)19-4)13(17)7(2)8(3)20-15(10)18/h6,16H,5H2,1-4H3 |
| InChI Key | KOBYSMRQNLEKKR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL4544976 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.6433 | 64.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6739 | 67.39% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein substrate | - | 0.8301 | 83.01% |
| CYP3A4 substrate | - | 0.5155 | 51.55% |
| CYP2C9 substrate | - | 0.5301 | 53.01% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.9386 | 93.86% |
| CYP2C9 inhibition | - | 0.8504 | 85.04% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9689 | 96.89% |
| CYP1A2 inhibition | - | 0.6724 | 67.24% |
| CYP2C8 inhibition | + | 0.4660 | 46.60% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8567 | 85.67% |
| Carcinogenicity (trinary) | Non-required | 0.6569 | 65.69% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.6122 | 61.22% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5436 | 54.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6228 | 62.28% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6381 | 63.81% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8850 | 88.50% |
| Acute Oral Toxicity (c) | II | 0.6594 | 65.94% |
| Estrogen receptor binding | - | 0.5536 | 55.36% |
| Androgen receptor binding | + | 0.5601 | 56.01% |
| Thyroid receptor binding | - | 0.6781 | 67.81% |
| Glucocorticoid receptor binding | - | 0.4727 | 47.27% |
| Aromatase binding | - | 0.5172 | 51.72% |
| PPAR gamma | - | 0.4867 | 48.67% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 98.36% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.29% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.75% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.65% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.44% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.25% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.97% | 92.68% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.79% | 83.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.45% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.37% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.16% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.71% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.42% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 145721066 |
| LOTUS | LTS0267998 |
| wikiData | Q104170455 |