2-[4-(11-Chloro-1-hydroxydodeca-2,4,6,8,10-pentaenylidene)-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide
| Internal ID | 52022742-c9c3-4b87-a728-aa958881ac76 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 2-[4-(11-chloro-1-hydroxydodeca-2,4,6,8,10-pentaenylidene)-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide |
| SMILES (Canonical) | CC(=CC=CC=CC=CC=CC(=C1C(=O)C(N(C1=O)C2C(C(C(CO2)O)O)O)CC(=O)N)O)Cl |
| SMILES (Isomeric) | CC(=CC=CC=CC=CC=CC(=C1C(=O)C(N(C1=O)C2C(C(C(CO2)O)O)O)CC(=O)N)O)Cl |
| InChI | InChI=1S/C23H27ClN2O8/c1-13(24)9-7-5-3-2-4-6-8-10-15(27)18-19(30)14(11-17(25)29)26(22(18)33)23-21(32)20(31)16(28)12-34-23/h2-10,14,16,20-21,23,27-28,31-32H,11-12H2,1H3,(H2,25,29) |
| InChI Key | VRZYXKVDNUBKHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27ClN2O8 |
| Molecular Weight | 494.90 g/mol |
| Exact Mass | 494.1455935 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.26 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[4-(11-Chloro-1-hydroxydodeca-2,4,6,8,10-pentaenylidene)-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/34e8fcb0-87ad-11ee-ab83-41d329946d1d.jpg "2D Structure of 2-[4-(11-Chloro-1-hydroxydodeca-2,4,6,8,10-pentaenylidene)-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7349 | 73.49% |
| Caco-2 | - | 0.8322 | 83.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4072 | 40.72% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8743 | 87.43% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein inhibitior | - | 0.4708 | 47.08% |
| P-glycoprotein substrate | + | 0.5056 | 50.56% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.9658 | 96.58% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.8579 | 85.79% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.9035 | 90.35% |
| CYP2C8 inhibition | - | 0.7332 | 73.32% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6549 | 65.49% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7673 | 76.73% |
| Acute Oral Toxicity (c) | III | 0.5350 | 53.50% |
| Estrogen receptor binding | + | 0.7457 | 74.57% |
| Androgen receptor binding | + | 0.5642 | 56.42% |
| Thyroid receptor binding | - | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | + | 0.5522 | 55.22% |
| Aromatase binding | - | 0.5455 | 54.55% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.8496 | 84.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6839 | 68.39% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.13% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.52% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.39% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.56% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.07% | 95.00% |
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 | 76172690 |
| LOTUS | LTS0216411 |
| wikiData | Q105292081 |