[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methylpyrrolidine-2-carboxylate
| Internal ID | 1385a674-6a8b-45c5-856f-b6ddfdc12517 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methylpyrrolidine-2-carboxylate |
| SMILES (Canonical) | CC(C)(C)C(CC(=C)CC=CC=CCl)OC(=O)C1CCCN1C |
| SMILES (Isomeric) | CC(C)(C)[C@@H](CC(=C)C/C=C/C=C/Cl)OC(=O)[C@@H]1CCCN1C |
| InChI | InChI=1S/C19H30ClNO2/c1-15(10-7-6-8-12-20)14-17(19(2,3)4)23-18(22)16-11-9-13-21(16)5/h6-8,12,16-17H,1,9-11,13-14H2,2-5H3/b7-6+,12-8+/t16-,17+/m0/s1 |
| InChI Key | ACHIHHQMGVRBRM-PWHIEJPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30ClNO2 |
| Molecular Weight | 339.90 g/mol |
| Exact Mass | 339.1965069 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methylpyrrolidine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/deab5f30-876f-11ee-9d13-d3bde2aaffcd.jpg "2D Structure of [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methylpyrrolidine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9466 | 94.66% |
| Caco-2 | + | 0.7097 | 70.97% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5872 | 58.72% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7457 | 74.57% |
| P-glycoprotein inhibitior | - | 0.5279 | 52.79% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | + | 0.6497 | 64.97% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7648 | 76.48% |
| CYP3A4 inhibition | - | 0.6726 | 67.26% |
| CYP2C9 inhibition | - | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.6397 | 63.97% |
| CYP2D6 inhibition | - | 0.7716 | 77.16% |
| CYP1A2 inhibition | - | 0.7009 | 70.09% |
| CYP2C8 inhibition | - | 0.8164 | 81.64% |
| CYP inhibitory promiscuity | - | 0.7992 | 79.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7838 | 78.38% |
| Carcinogenicity (trinary) | Non-required | 0.5087 | 50.87% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.6663 | 66.63% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6889 | 68.89% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6754 | 67.54% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.5708 | 57.08% |
| Estrogen receptor binding | + | 0.6107 | 61.07% |
| Androgen receptor binding | - | 0.6548 | 65.48% |
| Thyroid receptor binding | - | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | + | 0.6036 | 60.36% |
| Aromatase binding | + | 0.5835 | 58.35% |
| PPAR gamma | - | 0.5136 | 51.36% |
| Honey bee toxicity | - | 0.7183 | 71.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8087 | 80.87% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.82% | 99.18% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.17% | 97.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.04% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.08% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.91% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.00% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.64% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.50% | 95.17% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.04% | 92.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.00% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.41% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.79% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.56% | 95.27% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.95% | 95.71% |
| CHEMBL3691 | Q13822 | Autotaxin | 81.77% | 96.39% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.72% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162925165 |
| LOTUS | LTS0052181 |
| wikiData | Q104909090 |