Methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate
| Internal ID | eccbe494-f4b9-4835-89ae-52c345508e57 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10,12,25H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-,12+/m0/s1 |
| InChI Key | SDCSLPMDBRNYJO-QFOLPQNPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H25Cl6NO4 |
| Molecular Weight | 508.10 g/mol |
| Exact Mass | 506.988524 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/13ec8390-85ca-11ee-bfda-bd6856e10ecf.jpg "2D Structure of Methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9266 | 92.66% |
| Caco-2 | - | 0.6667 | 66.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7945 | 79.45% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5485 | 54.85% |
| P-glycoprotein inhibitior | - | 0.7729 | 77.29% |
| P-glycoprotein substrate | - | 0.7189 | 71.89% |
| CYP3A4 substrate | + | 0.5704 | 57.04% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.8231 | 82.31% |
| CYP2C9 inhibition | - | 0.8363 | 83.63% |
| CYP2C19 inhibition | - | 0.7606 | 76.06% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | - | 0.8349 | 83.49% |
| CYP2C8 inhibition | - | 0.8909 | 89.09% |
| CYP inhibitory promiscuity | - | 0.8803 | 88.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6582 | 65.82% |
| Carcinogenicity (trinary) | Non-required | 0.6201 | 62.01% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9711 | 97.11% |
| Skin irritation | - | 0.8161 | 81.61% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4422 | 44.22% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7398 | 73.98% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5087 | 50.87% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8380 | 83.80% |
| Acute Oral Toxicity (c) | III | 0.6347 | 63.47% |
| Estrogen receptor binding | + | 0.6072 | 60.72% |
| Androgen receptor binding | - | 0.7031 | 70.31% |
| Thyroid receptor binding | + | 0.6131 | 61.31% |
| Glucocorticoid receptor binding | + | 0.5633 | 56.33% |
| Aromatase binding | + | 0.6061 | 60.61% |
| PPAR gamma | + | 0.5662 | 56.62% |
| Honey bee toxicity | - | 0.6774 | 67.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6952 | 69.52% |
| Fish aquatic toxicity | + | 0.6416 | 64.16% |
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 | 97.71% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.30% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.19% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.69% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.01% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.53% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.54% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.96% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.62% | 97.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.60% | 98.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12190930 |
| LOTUS | LTS0206872 |
| wikiData | Q105250566 |