3-Chloro-5-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-4,6-Dihydroxy-2-Methylbenzaldehyde
| Internal ID | 8dbd2368-beb3-40cf-a731-77550f1dae90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1Cl)O)CC=C(C)CCC=C(C)C)O)C=O |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CCC=C(C)C)O)C=O |
| InChI | InChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+ |
| InChI Key | UEUMAXMCCDEOIJ-XYOKQWHBSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C18H23ClO3 |
| Molecular Weight | 322.80 g/mol |
| Exact Mass | 322.1335723 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 83324-48-5 |
| 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde |
| CHEMBL4294528 |
| 3-Chloro-5-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-4,6-Dihydroxy-2-Methylbenzaldehyde |
| SCHEMBL1527059 |
| 3w54 |
| UEUMAXMCCDEOIJ-XYOKQWHBSA-N |
| BDBM50464455 |
| AKOS040751240 |
| Q27465081 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 3-Chloro-5-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-4,6-Dihydroxy-2-Methylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3-chloro-5-2e-37-dimethylocta-26-dien-1-yl-46-dihydroxy-2-methylbenzaldehyde.jpg "2D Structure of 3-Chloro-5-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-4,6-Dihydroxy-2-Methylbenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7753 | 77.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8801 | 88.01% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.7113 | 71.13% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7793 | 77.93% |
| P-glycoprotein inhibitior | - | 0.8372 | 83.72% |
| P-glycoprotein substrate | - | 0.9051 | 90.51% |
| CYP3A4 substrate | + | 0.5406 | 54.06% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.5098 | 50.98% |
| CYP2C9 inhibition | + | 0.6719 | 67.19% |
| CYP2C19 inhibition | + | 0.5751 | 57.51% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.6019 | 60.19% |
| CYP2C8 inhibition | - | 0.7565 | 75.65% |
| CYP inhibitory promiscuity | + | 0.7034 | 70.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7455 | 74.55% |
| Carcinogenicity (trinary) | Non-required | 0.6852 | 68.52% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.8226 | 82.26% |
| Skin irritation | - | 0.6876 | 68.76% |
| Skin corrosion | - | 0.8851 | 88.51% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8130 | 81.30% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5783 | 57.83% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.4490 | 44.90% |
| Estrogen receptor binding | + | 0.8713 | 87.13% |
| Androgen receptor binding | + | 0.5608 | 56.08% |
| Thyroid receptor binding | + | 0.7133 | 71.33% |
| Glucocorticoid receptor binding | + | 0.8668 | 86.68% |
| Aromatase binding | + | 0.5839 | 58.39% |
| PPAR gamma | + | 0.9281 | 92.81% |
| Honey bee toxicity | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.56% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.51% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.95% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.88% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.87% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.94% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.08% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.76% | 98.75% |
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 | 6439644 |
| LOTUS | LTS0189582 |
| wikiData | Q27465081 |