5-Chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde
| Internal ID | c51b3bbb-27f6-4939-b1d3-f834a7c58585 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1Cl)O)CC2C(CCC2(C)O)C(=CCC=C(C)C)C)O)C=O |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1Cl)O)CC2C(CCC2(C)O)C(=CCC=C(C)C)C)O)C=O |
| InChI | InChI=1S/C23H31ClO4/c1-13(2)7-6-8-14(3)16-9-10-23(5,28)19(16)11-17-21(26)18(12-25)15(4)20(24)22(17)27/h7-8,12,16,19,26-28H,6,9-11H2,1-5H3 |
| InChI Key | QIUWFFMCYFLNHN-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) | 77.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/73fd6aa0-8580-11ee-866d-514ee6a020c3.jpg "2D Structure of 5-Chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.5970 | 59.70% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8454 | 84.54% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7185 | 71.85% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5898 | 58.98% |
| P-glycoprotein inhibitior | - | 0.6348 | 63.48% |
| P-glycoprotein substrate | - | 0.7028 | 70.28% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.7509 | 75.09% |
| CYP2C9 inhibition | + | 0.5356 | 53.56% |
| CYP2C19 inhibition | - | 0.5982 | 59.82% |
| CYP2D6 inhibition | - | 0.8957 | 89.57% |
| CYP1A2 inhibition | - | 0.6464 | 64.64% |
| CYP2C8 inhibition | + | 0.5457 | 54.57% |
| CYP inhibitory promiscuity | + | 0.5183 | 51.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7633 | 76.33% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9008 | 90.08% |
| Skin irritation | - | 0.6212 | 62.12% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6340 | 63.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8323 | 83.23% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.6558 | 65.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7399 | 73.99% |
| Acute Oral Toxicity (c) | III | 0.4009 | 40.09% |
| Estrogen receptor binding | + | 0.8617 | 86.17% |
| Androgen receptor binding | + | 0.5717 | 57.17% |
| Thyroid receptor binding | + | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | + | 0.8521 | 85.21% |
| Aromatase binding | + | 0.6259 | 62.59% |
| PPAR gamma | + | 0.7512 | 75.12% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.9500 | 95.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.94% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.27% | 93.03% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.59% | 98.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.49% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.24% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.05% | 96.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.59% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.32% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815062 |
| LOTUS | LTS0073966 |
| wikiData | Q104195869 |