[5-(3-Formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] butanoate
| Internal ID | 1188d08c-685a-41d7-9608-f7ee61ab9423 |
| 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] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O6/c1-7-8-25(31)33-24(14-27(6)18(4)10-12-22(29)19(27)5)16(2)9-11-20-23(30)13-17(3)21(15-28)26(20)32/h9,13,15,18-19,24,30,32H,7-8,10-12,14H2,1-6H3 |
| InChI Key | DBCUFKATVZDLLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O6 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 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] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d9e1bfe0-8658-11ee-875c-ef972fb61807.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] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.5320 | 53.20% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8843 | 88.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7919 | 79.19% |
| OATP1B3 inhibitior | + | 0.8164 | 81.64% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9611 | 96.11% |
| P-glycoprotein inhibitior | + | 0.8057 | 80.57% |
| P-glycoprotein substrate | + | 0.5833 | 58.33% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.6534 | 65.34% |
| CYP2C9 inhibition | - | 0.5546 | 55.46% |
| CYP2C19 inhibition | + | 0.5412 | 54.12% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.6338 | 63.38% |
| CYP2C8 inhibition | + | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.6617 | 66.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8678 | 86.78% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.7229 | 72.29% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3937 | 39.37% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6524 | 65.24% |
| skin sensitisation | - | 0.7110 | 71.10% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8782 | 87.82% |
| Acute Oral Toxicity (c) | III | 0.4575 | 45.75% |
| Estrogen receptor binding | + | 0.8373 | 83.73% |
| Androgen receptor binding | + | 0.6221 | 62.21% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.7931 | 79.31% |
| Aromatase binding | + | 0.7492 | 74.92% |
| PPAR gamma | + | 0.7373 | 73.73% |
| Honey bee toxicity | - | 0.7593 | 75.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.76% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.99% | 91.49% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.22% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.15% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.66% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.51% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.02% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.93% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.25% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.83% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.74% | 93.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.15% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.14% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85243939 |
| LOTUS | LTS0265896 |
| wikiData | Q103818236 |