5-Chloro-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]benzaldehyde
| Internal ID | db669bf0-9d02-403d-90ab-7b6fe289cbb5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 5-chloro-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31ClO4/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/h6,12,14,16,27-28H,7-11H2,1-5H3 |
| InChI Key | IJEHYEVNWOYGMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31ClO4 |
| Molecular Weight | 406.90 g/mol |
| Exact Mass | 406.1910872 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/9392f060-8131-11ee-b98f-dd18e646ff1e.jpg "2D Structure of 5-Chloro-2,4-dihydroxy-6-methyl-3-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.5456 | 54.56% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8871 | 88.71% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.7472 | 74.72% |
| OATP1B3 inhibitior | + | 0.8665 | 86.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | - | 0.5333 | 53.33% |
| P-glycoprotein substrate | - | 0.5863 | 58.63% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.7737 | 77.37% |
| CYP2C9 inhibition | + | 0.5263 | 52.63% |
| CYP2C19 inhibition | - | 0.6625 | 66.25% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.7139 | 71.39% |
| CYP2C8 inhibition | + | 0.4788 | 47.88% |
| CYP inhibitory promiscuity | - | 0.6229 | 62.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7612 | 76.12% |
| Carcinogenicity (trinary) | Non-required | 0.6895 | 68.95% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7107 | 71.07% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6875 | 68.75% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7531 | 75.31% |
| Acute Oral Toxicity (c) | III | 0.4700 | 47.00% |
| Estrogen receptor binding | + | 0.8283 | 82.83% |
| Androgen receptor binding | + | 0.6718 | 67.18% |
| Thyroid receptor binding | + | 0.7748 | 77.48% |
| Glucocorticoid receptor binding | + | 0.8283 | 82.83% |
| Aromatase binding | + | 0.7348 | 73.48% |
| PPAR gamma | + | 0.8640 | 86.40% |
| Honey bee toxicity | - | 0.8434 | 84.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 97.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.58% | 98.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.95% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.69% | 98.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.98% | 96.12% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.39% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.00% | 95.34% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.88% | 95.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.61% | 95.27% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.49% | 96.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.46% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.21% | 90.08% |
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 | 74177081 |
| LOTUS | LTS0099536 |
| wikiData | Q105113907 |