5-Chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde
| Internal ID | 304a470f-fec1-4939-a88c-2e7608500b7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h7,12,16,19,26-28H,3,6,8-11H2,1-2,4-5H3 |
| InChI Key | MEIPUVUACMMZNC-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 | 6.20 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/ef4ca750-84fd-11ee-bcd8-273fa91fc161.jpg "2D Structure of 5-Chloro-2,4-dihydroxy-3-[[2-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclopentyl]methyl]-6-methylbenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.5633 | 56.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8196 | 81.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7369 | 73.69% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5756 | 57.56% |
| P-glycoprotein inhibitior | - | 0.5745 | 57.45% |
| P-glycoprotein substrate | - | 0.6636 | 66.36% |
| CYP3A4 substrate | + | 0.6729 | 67.29% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.7302 | 73.02% |
| CYP2C9 inhibition | + | 0.5158 | 51.58% |
| CYP2C19 inhibition | - | 0.5922 | 59.22% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.6478 | 64.78% |
| CYP2C8 inhibition | + | 0.5942 | 59.42% |
| CYP inhibitory promiscuity | - | 0.5305 | 53.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7633 | 76.33% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8475 | 84.75% |
| Skin irritation | - | 0.6298 | 62.98% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7791 | 77.91% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5452 | 54.52% |
| skin sensitisation | - | 0.6640 | 66.40% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5564 | 55.64% |
| Acute Oral Toxicity (c) | III | 0.4213 | 42.13% |
| Estrogen receptor binding | + | 0.8911 | 89.11% |
| Androgen receptor binding | + | 0.6405 | 64.05% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | + | 0.8872 | 88.72% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.8319 | 83.19% |
| Biodegradation | - | 0.9750 | 97.50% |
| 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 | 97.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.08% | 98.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.92% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.03% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.22% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.10% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.20% | 96.90% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.83% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.53% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 83.23% | 89.76% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.25% | 97.50% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.56% | 95.34% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.68% | 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 | 162815061 |
| LOTUS | LTS0154360 |
| wikiData | Q104171606 |