2-[1-Hydroxy-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
| Internal ID | 984236d4-c4c5-464d-94ec-80b2ece13b0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[1-hydroxy-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO6/c1-17(13-19(3)15-23-8-10-24(11-9-23)29(32)33)12-18(2)14-20(4)16-25(30)27-21(5)26(31)22(6)28(34-7)35-27/h8-15,25,30H,16H2,1-7H3 |
| InChI Key | DKZYQJCEGFWXFH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H33NO6 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[1-Hydroxy-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7c530810-8701-11ee-bcde-cfe2e6805a9b.jpg "2D Structure of 2-[1-Hydroxy-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8870 | 88.70% |
| Caco-2 | - | 0.7205 | 72.05% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3980 | 39.80% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9897 | 98.97% |
| P-glycoprotein inhibitior | + | 0.8569 | 85.69% |
| P-glycoprotein substrate | - | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.5102 | 51.02% |
| CYP2C9 inhibition | - | 0.6149 | 61.49% |
| CYP2C19 inhibition | - | 0.5072 | 50.72% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | + | 0.4880 | 48.80% |
| CYP inhibitory promiscuity | - | 0.5452 | 54.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6339 | 63.39% |
| Carcinogenicity (trinary) | Non-required | 0.4647 | 46.47% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | - | 0.8033 | 80.33% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8076 | 80.76% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7001 | 70.01% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5614 | 56.14% |
| Acute Oral Toxicity (c) | III | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.7816 | 78.16% |
| Thyroid receptor binding | + | 0.7060 | 70.60% |
| Glucocorticoid receptor binding | + | 0.8269 | 82.69% |
| Aromatase binding | + | 0.7380 | 73.80% |
| PPAR gamma | + | 0.7585 | 75.85% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 97.75% | 92.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.87% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.78% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.73% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.88% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.37% | 97.28% |
| CHEMBL2069 | P21731 | Thromboxane A2 receptor | 82.44% | 92.62% |
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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| There are no matching plants. |
| PubChem | 163187780 |
| LOTUS | LTS0266195 |
| wikiData | Q103818485 |