5-Bromo-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde
| Internal ID | 4eec46e8-1058-4ab4-a26a-237d1d566383 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 5-bromo-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29BrO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3 |
| InChI Key | FYCZENHNNCGSHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29BrO4 |
| Molecular Weight | 449.40 g/mol |
| Exact Mass | 448.12492 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-Bromo-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/64cad920-81cf-11ee-b86d-a5935315c390.jpg "2D Structure of 5-Bromo-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.6151 | 61.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7930 | 79.30% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8116 | 81.16% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9119 | 91.19% |
| P-glycoprotein inhibitior | - | 0.5248 | 52.48% |
| P-glycoprotein substrate | - | 0.6417 | 64.17% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.7399 | 73.99% |
| CYP2C9 inhibition | + | 0.7401 | 74.01% |
| CYP2C19 inhibition | - | 0.6522 | 65.22% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.6050 | 60.50% |
| CYP2C8 inhibition | + | 0.4847 | 48.47% |
| CYP inhibitory promiscuity | + | 0.5591 | 55.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7652 | 76.52% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8609 | 86.09% |
| Skin irritation | - | 0.6863 | 68.63% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3739 | 37.39% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6479 | 64.79% |
| skin sensitisation | - | 0.6403 | 64.03% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8353 | 83.53% |
| Acute Oral Toxicity (c) | III | 0.5863 | 58.63% |
| Estrogen receptor binding | + | 0.9117 | 91.17% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.7984 | 79.84% |
| Glucocorticoid receptor binding | + | 0.8132 | 81.32% |
| Aromatase binding | + | 0.7361 | 73.61% |
| PPAR gamma | + | 0.8618 | 86.18% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.69% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.92% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.74% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.09% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.89% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.78% | 90.08% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.19% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.24% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.58% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.53% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.78% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.51% | 96.43% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.46% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85331733 |
| LOTUS | LTS0062991 |
| wikiData | Q105004429 |