[5-(3-Formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate
| Internal ID | 12eb6204-6ca1-4639-b69b-fedee1e57e98 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | [5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O6/c1-14(7-9-19-22(29)11-15(2)20(13-26)24(19)30)23(31-18(5)27)12-25(6)16(3)8-10-21(28)17(25)4/h7,11,13,16-17,23,29-30H,8-10,12H2,1-6H3 |
| InChI Key | JBDGCQUQTRLHKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [5-(3-Formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/de273ec0-7fd2-11ee-ad47-df90bb9b928f.jpg "2D Structure of [5-(3-Formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.5064 | 50.64% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8792 | 87.92% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8189 | 81.89% |
| OATP1B3 inhibitior | - | 0.2820 | 28.20% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | + | 0.7482 | 74.82% |
| P-glycoprotein substrate | - | 0.5613 | 56.13% |
| CYP3A4 substrate | + | 0.6668 | 66.68% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.7651 | 76.51% |
| CYP2C9 inhibition | - | 0.5417 | 54.17% |
| CYP2C19 inhibition | - | 0.5518 | 55.18% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.5623 | 56.23% |
| CYP2C8 inhibition | + | 0.5325 | 53.25% |
| CYP inhibitory promiscuity | - | 0.7715 | 77.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8705 | 87.05% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.6999 | 69.99% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4537 | 45.37% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5899 | 58.99% |
| skin sensitisation | - | 0.7187 | 71.87% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8051 | 80.51% |
| Acute Oral Toxicity (c) | III | 0.4699 | 46.99% |
| Estrogen receptor binding | + | 0.8328 | 83.28% |
| Androgen receptor binding | + | 0.6337 | 63.37% |
| Thyroid receptor binding | + | 0.6226 | 62.26% |
| Glucocorticoid receptor binding | + | 0.8216 | 82.16% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.7486 | 74.86% |
| Honey bee toxicity | - | 0.7611 | 76.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.98% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.15% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.61% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.55% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.18% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.34% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.59% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.34% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.66% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.82% | 90.24% |
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 | 85251744 |
| LOTUS | LTS0101864 |
| wikiData | Q104169357 |