(2S,7S)-2-amino-7-hydroxyoctanoic acid
| Internal ID | e2d82521-8028-4af6-b4ef-43df39606d73 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S,7S)-2-amino-7-hydroxyoctanoic acid |
| SMILES (Canonical) | CC(CCCCC(C(=O)O)N)O |
| SMILES (Isomeric) | C[C@@H](CCCC[C@@H](C(=O)O)N)O |
| InChI | InChI=1S/C8H17NO3/c1-6(10)4-2-3-5-7(9)8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12)/t6-,7-/m0/s1 |
| InChI Key | TWTJIYXWWAQKGT-BQBZGAKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H17NO3 |
| Molecular Weight | 175.23 g/mol |
| Exact Mass | 175.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | - | 0.8743 | 87.43% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5048 | 50.48% |
| OATP2B1 inhibitior | - | 0.8379 | 83.79% |
| OATP1B1 inhibitior | + | 0.9670 | 96.70% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.9519 | 95.19% |
| CYP3A4 substrate | - | 0.7003 | 70.03% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9442 | 94.42% |
| CYP2C9 inhibition | - | 0.9606 | 96.06% |
| CYP2C19 inhibition | - | 0.9526 | 95.26% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | + | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.9953 | 99.53% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6460 | 64.60% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.8366 | 83.66% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.5061 | 50.61% |
| Ames mutagenesis | - | 0.6928 | 69.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8573 | 85.73% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7320 | 73.20% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7820 | 78.20% |
| Acute Oral Toxicity (c) | III | 0.6717 | 67.17% |
| Estrogen receptor binding | - | 0.7432 | 74.32% |
| Androgen receptor binding | - | 0.8383 | 83.83% |
| Thyroid receptor binding | - | 0.8434 | 84.34% |
| Glucocorticoid receptor binding | - | 0.7207 | 72.07% |
| Aromatase binding | - | 0.8502 | 85.02% |
| PPAR gamma | - | 0.7386 | 73.86% |
| Honey bee toxicity | - | 0.9892 | 98.92% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.9500 | 95.00% |
| Fish aquatic toxicity | - | 0.6887 | 68.87% |
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 | 97.56% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.14% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.22% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.07% | 92.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.85% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.69% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.56% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.83% | 93.56% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 85.75% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.94% | 99.35% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.22% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.51% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.21% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.89% | 90.17% |
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 | 163023372 |
| LOTUS | LTS0147974 |
| wikiData | Q105266098 |