3-chloro-6-[(E,3R,4S)-3,4-dihydroxynon-1-enyl]-2-hydroxybenzaldehyde
| Internal ID | f6366347-92ca-409c-92e2-5456f8c36188 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 3-chloro-6-[(E,3R,4S)-3,4-dihydroxynon-1-enyl]-2-hydroxybenzaldehyde |
| SMILES (Canonical) | CCCCCC(C(C=CC1=C(C(=C(C=C1)Cl)O)C=O)O)O |
| SMILES (Isomeric) | CCCCC[C@@H]([C@@H](/C=C/C1=C(C(=C(C=C1)Cl)O)C=O)O)O |
| InChI | InChI=1S/C16H21ClO4/c1-2-3-4-5-14(19)15(20)9-7-11-6-8-13(17)16(21)12(11)10-18/h6-10,14-15,19-21H,2-5H2,1H3/b9-7+/t14-,15+/m0/s1 |
| InChI Key | GSJOHGKWUQYYGJ-LPXAQJHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21ClO4 |
| Molecular Weight | 312.79 g/mol |
| Exact Mass | 312.1128368 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-chloro-6-[(E,3R,4S)-3,4-dihydroxynon-1-enyl]-2-hydroxybenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3-chloro-6-e3r4s-34-dihydroxynon-1-enyl-2-hydroxybenzaldehyde.jpg "2D Structure of 3-chloro-6-[(E,3R,4S)-3,4-dihydroxynon-1-enyl]-2-hydroxybenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.7062 | 70.62% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8732 | 87.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7312 | 73.12% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5821 | 58.21% |
| P-glycoprotein inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein substrate | - | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.5406 | 54.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8165 | 81.65% |
| CYP3A4 inhibition | - | 0.6413 | 64.13% |
| CYP2C9 inhibition | - | 0.6624 | 66.24% |
| CYP2C19 inhibition | - | 0.6577 | 65.77% |
| CYP2D6 inhibition | - | 0.8036 | 80.36% |
| CYP1A2 inhibition | + | 0.5192 | 51.92% |
| CYP2C8 inhibition | - | 0.5572 | 55.72% |
| CYP inhibitory promiscuity | - | 0.7275 | 72.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7015 | 70.15% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.5147 | 51.47% |
| Skin corrosion | - | 0.8136 | 81.36% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5979 | 59.79% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6325 | 63.25% |
| skin sensitisation | + | 0.5457 | 54.57% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5599 | 55.99% |
| Acute Oral Toxicity (c) | III | 0.5824 | 58.24% |
| Estrogen receptor binding | + | 0.8905 | 89.05% |
| Androgen receptor binding | + | 0.5787 | 57.87% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | - | 0.4823 | 48.23% |
| Aromatase binding | - | 0.5432 | 54.32% |
| PPAR gamma | + | 0.8833 | 88.33% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5153 | 51.53% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.01% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.30% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.56% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.07% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.00% | 89.62% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.48% | 85.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.01% | 89.34% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.26% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.10% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.95% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.09% | 97.29% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.59% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162973072 |
| LOTUS | LTS0061109 |
| wikiData | Q105017224 |