(2R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylbutanoic acid
| Internal ID | 67c0ca9e-7eed-4aed-bec0-017520ef692a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO4/c1-4-10-7-12-11(5-6-14(12)19)13(8-10)16(20)18-15(9(2)3)17(21)22/h8-12,15H,4-7H2,1-3H3,(H,18,20)(H,21,22)/t10-,11+,12+,15-/m1/s1 |
| InChI Key | MOJHSYLNAXIDLC-OXJKWZBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H25NO4 |
| Molecular Weight | 307.40 g/mol |
| Exact Mass | 307.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ddc80590-87d2-11ee-8302-f5802bef3898.jpg "2D Structure of (2R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.6764 | 67.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6986 | 69.86% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8618 | 86.18% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | - | 0.8305 | 83.05% |
| P-glycoprotein inhibitior | - | 0.8458 | 84.58% |
| P-glycoprotein substrate | - | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.8226 | 82.26% |
| CYP2C9 inhibition | - | 0.7382 | 73.82% |
| CYP2C19 inhibition | - | 0.7500 | 75.00% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | - | 0.7277 | 72.77% |
| CYP2C8 inhibition | - | 0.9031 | 90.31% |
| CYP inhibitory promiscuity | - | 0.8104 | 81.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9525 | 95.25% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6590 | 65.90% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6709 | 67.09% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | - | 0.5811 | 58.11% |
| Androgen receptor binding | + | 0.5668 | 56.68% |
| Thyroid receptor binding | - | 0.6480 | 64.80% |
| Glucocorticoid receptor binding | - | 0.6816 | 68.16% |
| Aromatase binding | - | 0.7289 | 72.89% |
| PPAR gamma | - | 0.8136 | 81.36% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 96.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.98% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.67% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.75% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.87% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.98% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.34% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.17% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.42% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.26% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162866288 |
| LOTUS | LTS0241698 |
| wikiData | Q105168937 |