Tenellone E
| Internal ID | 8f56784b-afd8-4342-aba4-3591df08a050 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 2-[3-[(3,3-dimethyloxiran-2-yl)methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(29)17-10-15(3)11-20(23(17)28)30-13-21-25(4,5)31-21/h6,8-12,21,27-28H,7,13H2,1-5H3 |
| InChI Key | YYVUTTJWDVICKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.5594 | 55.94% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8221 | 82.21% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9407 | 94.07% |
| P-glycoprotein inhibitior | + | 0.7744 | 77.44% |
| P-glycoprotein substrate | - | 0.5671 | 56.71% |
| CYP3A4 substrate | + | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8059 | 80.59% |
| CYP3A4 inhibition | - | 0.8661 | 86.61% |
| CYP2C9 inhibition | + | 0.6285 | 62.85% |
| CYP2C19 inhibition | + | 0.6841 | 68.41% |
| CYP2D6 inhibition | - | 0.7937 | 79.37% |
| CYP1A2 inhibition | + | 0.7012 | 70.12% |
| CYP2C8 inhibition | + | 0.7314 | 73.14% |
| CYP inhibitory promiscuity | + | 0.6778 | 67.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8258 | 82.58% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5403 | 54.03% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5591 | 55.91% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.5599 | 55.99% |
| Estrogen receptor binding | + | 0.9121 | 91.21% |
| Androgen receptor binding | + | 0.8020 | 80.20% |
| Thyroid receptor binding | + | 0.6652 | 66.52% |
| Glucocorticoid receptor binding | + | 0.8685 | 86.85% |
| Aromatase binding | + | 0.6670 | 66.70% |
| PPAR gamma | + | 0.8586 | 85.86% |
| Honey bee toxicity | - | 0.8431 | 84.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 98.61% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.50% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.00% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.88% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.29% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.22% | 99.15% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.75% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.42% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.15% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.62% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 83.52% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.36% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.13% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.62% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.36% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590731 |
| LOTUS | LTS0145984 |
| wikiData | Q104202202 |