(2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid
| Internal ID | 3b3de7b4-53df-455b-b2e7-d0e33295b5a3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO5/c1-3-9-6-11-10(4-5-13(11)19)12(7-9)15(20)17-14(8(2)18)16(21)22/h7-11,14,18H,3-6H2,1-2H3,(H,17,20)(H,21,22)/t8-,9-,10+,11+,14+/m1/s1 |
| InChI Key | QCUYMRSWABCZBI-WCCFOQQASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NO5 |
| Molecular Weight | 309.36 g/mol |
| Exact Mass | 309.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f86cf010-83a8-11ee-9ea1-f15dba399b33.jpg "2D Structure of (2S,3R)-2-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-hydroxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9281 | 92.81% |
| Caco-2 | - | 0.7029 | 70.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6246 | 62.46% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8301 | 83.01% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9446 | 94.46% |
| OCT2 inhibitior | - | 0.8410 | 84.10% |
| BSEP inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | - | 0.8602 | 86.02% |
| P-glycoprotein substrate | - | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.8160 | 81.60% |
| CYP2C19 inhibition | - | 0.7778 | 77.78% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | - | 0.6972 | 69.72% |
| CYP2C8 inhibition | - | 0.8816 | 88.16% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9425 | 94.25% |
| Carcinogenicity (trinary) | Non-required | 0.6389 | 63.89% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9784 | 97.84% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6468 | 64.68% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8125 | 81.25% |
| Acute Oral Toxicity (c) | III | 0.5967 | 59.67% |
| Estrogen receptor binding | - | 0.6128 | 61.28% |
| Androgen receptor binding | + | 0.5304 | 53.04% |
| Thyroid receptor binding | - | 0.6524 | 65.24% |
| Glucocorticoid receptor binding | - | 0.6953 | 69.53% |
| Aromatase binding | - | 0.7515 | 75.15% |
| PPAR gamma | - | 0.8154 | 81.54% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9383 | 93.83% |
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 | 97.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.43% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.95% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.26% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.70% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 100929351 |
| LOTUS | LTS0229299 |
| wikiData | Q105218616 |