Tenellone D
| Internal ID | fc2416b3-6330-4623-8626-e829147cbb79 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 6-hydroxy-2-[2-hydroxy-5-methyl-3-(3-methylbut-2-enoxy)benzoyl]-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O5/c1-15(2)6-7-18-8-9-21(27)20(14-26)23(18)25(29)19-12-17(5)13-22(24(19)28)30-11-10-16(3)4/h6,8-10,12-14,27-28H,7,11H2,1-5H3 |
| InChI Key | WWWVOSFJSWNKAQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEBI:214191 |
| 6-hydroxy-2-[2-hydroxy-5-methyl-3-(3-methylbut-2-enoxy)benzoyl]-3-(3-methylbut-2-enyl)benzaldehyde |
| methyl 6-hydroxy-2-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5340 | 53.40% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8889 | 88.89% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8785 | 87.85% |
| P-glycoprotein inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein substrate | - | 0.7263 | 72.63% |
| CYP3A4 substrate | + | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.7890 | 78.90% |
| CYP3A4 inhibition | - | 0.7766 | 77.66% |
| CYP2C9 inhibition | + | 0.8876 | 88.76% |
| CYP2C19 inhibition | + | 0.8974 | 89.74% |
| CYP2D6 inhibition | + | 0.5821 | 58.21% |
| CYP1A2 inhibition | + | 0.9432 | 94.32% |
| CYP2C8 inhibition | + | 0.6356 | 63.56% |
| CYP inhibitory promiscuity | + | 0.8027 | 80.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8061 | 80.61% |
| Carcinogenicity (trinary) | Non-required | 0.7479 | 74.79% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.6527 | 65.27% |
| Skin irritation | - | 0.8320 | 83.20% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6187 | 61.87% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6070 | 60.70% |
| Acute Oral Toxicity (c) | III | 0.6131 | 61.31% |
| Estrogen receptor binding | + | 0.9235 | 92.35% |
| Androgen receptor binding | + | 0.7881 | 78.81% |
| Thyroid receptor binding | + | 0.6207 | 62.07% |
| Glucocorticoid receptor binding | + | 0.8852 | 88.52% |
| Aromatase binding | + | 0.6233 | 62.33% |
| PPAR gamma | + | 0.8963 | 89.63% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.30% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.31% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.55% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.16% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.73% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.41% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.91% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.83% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.76% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.49% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.21% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.23% | 96.90% |
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 | 139590730 |
| LOTUS | LTS0039057 |
| wikiData | Q104200704 |