4-[5-(2,5-Dihydroxyphenyl)-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
| Internal ID | 171c8445-9f63-4f9d-8646-a18efa41a1d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-14(5-7-16-12-17(22)8-10-20(16)24)6-9-19-15(2)11-18(23)13-21(19,3)4/h5,8,10-12,19,22,24H,6-7,9,13H2,1-4H3 |
| InChI Key | IAJLWFBMALYGIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[5-(2,5-Dihydroxyphenyl)-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-5-25-dihydroxyphenyl-3-methylpent-3-enyl-355-trimethylcyclohex-2-en-1-one.jpg "2D Structure of 4-[5-(2,5-Dihydroxyphenyl)-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4889 | 48.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9210 | 92.10% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8661 | 86.61% |
| P-glycoprotein inhibitior | - | 0.7659 | 76.59% |
| P-glycoprotein substrate | - | 0.6109 | 61.09% |
| CYP3A4 substrate | + | 0.5939 | 59.39% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | + | 0.5761 | 57.61% |
| CYP2C9 inhibition | + | 0.5246 | 52.46% |
| CYP2C19 inhibition | + | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | + | 0.5119 | 51.19% |
| CYP2C8 inhibition | + | 0.4900 | 49.00% |
| CYP inhibitory promiscuity | + | 0.6340 | 63.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8062 | 80.62% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6877 | 68.77% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5290 | 52.90% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6805 | 68.05% |
| Acute Oral Toxicity (c) | III | 0.6793 | 67.93% |
| Estrogen receptor binding | + | 0.8562 | 85.62% |
| Androgen receptor binding | + | 0.6022 | 60.22% |
| Thyroid receptor binding | + | 0.7793 | 77.93% |
| Glucocorticoid receptor binding | + | 0.7273 | 72.73% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | + | 0.7791 | 77.91% |
| Honey bee toxicity | - | 0.8777 | 87.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.73% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.82% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.70% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.14% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.98% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.21% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.53% | 96.95% |
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 | 73074165 |
| LOTUS | LTS0184999 |
| wikiData | Q105036141 |