Makalikone ester
| Internal ID | 30a455e5-0825-4e1a-910f-74d66abf23ef |
| 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 | [(7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | CC(C)(C)C(CC(=C)CC=CC=CCl)OC(=O)C1CCC(=O)N1C |
| SMILES (Isomeric) | CC(C)(C)C(CC(=C)C/C=C/C=C/Cl)OC(=O)[C@@H]1CCC(=O)N1C |
| InChI | InChI=1S/C19H28ClNO3/c1-14(9-7-6-8-12-20)13-16(19(2,3)4)24-18(23)15-10-11-17(22)21(15)5/h6-8,12,15-16H,1,9-11,13H2,2-5H3/b7-6+,12-8+/t15-,16?/m0/s1 |
| InChI Key | PBUCOVRNOZGUGN-OPPOLKRCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H28ClNO3 |
| Molecular Weight | 353.90 g/mol |
| Exact Mass | 353.1757714 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| CHEMBL485979 |
| DTXSID601047405 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | + | 0.5326 | 53.26% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6026 | 60.26% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6724 | 67.24% |
| P-glycoprotein inhibitior | - | 0.4808 | 48.08% |
| P-glycoprotein substrate | - | 0.7449 | 74.49% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.5119 | 51.19% |
| CYP2C9 inhibition | - | 0.6974 | 69.74% |
| CYP2C19 inhibition | - | 0.5454 | 54.54% |
| CYP2D6 inhibition | - | 0.8786 | 87.86% |
| CYP1A2 inhibition | - | 0.6384 | 63.84% |
| CYP2C8 inhibition | - | 0.7258 | 72.58% |
| CYP inhibitory promiscuity | - | 0.6373 | 63.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7738 | 77.38% |
| Carcinogenicity (trinary) | Non-required | 0.5424 | 54.24% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.8195 | 81.95% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8253 | 82.53% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6229 | 62.29% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7813 | 78.13% |
| Acute Oral Toxicity (c) | III | 0.5605 | 56.05% |
| Estrogen receptor binding | + | 0.6246 | 62.46% |
| Androgen receptor binding | + | 0.5380 | 53.80% |
| Thyroid receptor binding | + | 0.5277 | 52.77% |
| Glucocorticoid receptor binding | + | 0.6622 | 66.22% |
| Aromatase binding | - | 0.5127 | 51.27% |
| PPAR gamma | - | 0.5489 | 54.89% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7425 | 74.25% |
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 | 98.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.02% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.97% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.03% | 92.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.99% | 94.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.71% | 86.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.46% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.94% | 91.11% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.20% | 95.27% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.01% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10043668 |
| LOTUS | LTS0049322 |
| wikiData | Q105205447 |