(2R,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylpentanoic acid
| Internal ID | 82fd05f4-9721-49ec-a0e9-c7a60b878b95 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2R,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC1CC2C(CCC2=O)C(=C1)C(=O)NC(C(C)CC)C(=O)O |
| SMILES (Isomeric) | CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)O |
| InChI | InChI=1S/C18H27NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,16H,4-8H2,1-3H3,(H,19,21)(H,22,23)/t10-,11-,12+,13+,16-/m1/s1 |
| InChI Key | RKSQYDBORLFRPF-XRMRDTNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27NO4 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a96a6be0-85f6-11ee-85a8-c3cadb83af2f.jpg "2D Structure of (2R,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | - | 0.5294 | 52.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6062 | 60.62% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8186 | 81.86% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.8618 | 86.18% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | - | 0.6044 | 60.44% |
| P-glycoprotein inhibitior | - | 0.8129 | 81.29% |
| P-glycoprotein substrate | - | 0.6124 | 61.24% |
| CYP3A4 substrate | + | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.6727 | 67.27% |
| CYP2C9 inhibition | - | 0.7385 | 73.85% |
| CYP2C19 inhibition | - | 0.7170 | 71.70% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.7192 | 71.92% |
| CYP2C8 inhibition | - | 0.8669 | 86.69% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9915 | 99.15% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6278 | 62.78% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7836 | 78.36% |
| Acute Oral Toxicity (c) | III | 0.5771 | 57.71% |
| Estrogen receptor binding | - | 0.5052 | 50.52% |
| Androgen receptor binding | + | 0.5461 | 54.61% |
| Thyroid receptor binding | - | 0.6723 | 67.23% |
| Glucocorticoid receptor binding | - | 0.6720 | 67.20% |
| Aromatase binding | - | 0.6453 | 64.53% |
| PPAR gamma | - | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.35% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.51% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.63% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.86% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.11% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.92% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162873951 |
| LOTUS | LTS0040222 |
| wikiData | Q105238817 |