[6-(3-Chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 5f4ca289-a10e-4cc5-b97a-398d249176ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CCCC1=C(C(=CC(=C1Cl)OC)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O |
| SMILES (Isomeric) | CCCC1=C(C(=CC(=C1Cl)OC)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O |
| InChI | InChI=1S/C18H25ClO9/c1-4-5-9-13(19)11(25-3)6-10(21)17(9)28-18-16(24)15(23)14(22)12(27-18)7-26-8(2)20/h6,12,14-16,18,21-24H,4-5,7H2,1-3H3 |
| InChI Key | NTEZYMKIQJSWPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25ClO9 |
| Molecular Weight | 420.80 g/mol |
| Exact Mass | 420.1187101 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-(3-Chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6-3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy-345-trihydroxyoxan-2-ylmethyl-acetate.jpg "2D Structure of [6-(3-Chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7912 | 79.12% |
| Caco-2 | - | 0.7607 | 76.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7853 | 78.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.8882 | 88.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6438 | 64.38% |
| P-glycoprotein inhibitior | - | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.7959 | 79.59% |
| CYP3A4 substrate | + | 0.6257 | 62.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.5766 | 57.66% |
| CYP2C19 inhibition | - | 0.7989 | 79.89% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.7495 | 74.95% |
| CYP2C8 inhibition | + | 0.6032 | 60.32% |
| CYP inhibitory promiscuity | - | 0.6101 | 61.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8287 | 82.87% |
| Carcinogenicity (trinary) | Non-required | 0.6857 | 68.57% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4329 | 43.29% |
| Micronuclear | - | 0.7567 | 75.67% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8380 | 83.80% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7301 | 73.01% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.6962 | 69.62% |
| Androgen receptor binding | - | 0.5577 | 55.77% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.5859 | 58.59% |
| Aromatase binding | + | 0.5414 | 54.14% |
| PPAR gamma | + | 0.5419 | 54.19% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5604 | 56.04% |
| Fish aquatic toxicity | + | 0.9619 | 96.19% |
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 | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.58% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.89% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.76% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.19% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.19% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.78% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.59% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.22% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.20% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.30% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.01% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.58% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.36% | 85.14% |
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| PubChem | 162874365 |
| LOTUS | LTS0039299 |
| wikiData | Q104179994 |