Hydroxyectoine
| Internal ID | 003010e7-f851-4a62-b0d5-8ef2215b7783 |
| 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 | (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid |
| SMILES (Canonical) | CC1=NCC(C(N1)C(=O)O)O |
| SMILES (Isomeric) | CC1=NC[C@@H]([C@H](N1)C(=O)O)O |
| InChI | InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 |
| InChI Key | KIIBBJKLKFTNQO-WHFBIAKZSA-N |
| Popularity | 208 references in papers |
| Molecular Formula | C6H10N2O3 |
| Molecular Weight | 158.16 g/mol |
| Exact Mass | 158.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 81.90 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
| (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid |
| CHEBI:49432 |
| RefChem:789461 |
| (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate |
| (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate |
| Hydroxyectoin |
| Hydroxyectoine |
| 165542-15-4 |
| beta-hydroxyectoine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7998 | 79.98% |
| Caco-2 | - | 0.9057 | 90.57% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6458 | 64.58% |
| OATP2B1 inhibitior | - | 0.8453 | 84.53% |
| OATP1B1 inhibitior | + | 0.9639 | 96.39% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9772 | 97.72% |
| P-glycoprotein inhibitior | - | 0.9809 | 98.09% |
| P-glycoprotein substrate | - | 0.9174 | 91.74% |
| CYP3A4 substrate | - | 0.5912 | 59.12% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.9955 | 99.55% |
| CYP2C9 inhibition | - | 0.9582 | 95.82% |
| CYP2C19 inhibition | - | 0.9264 | 92.64% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.9122 | 91.22% |
| CYP2C8 inhibition | - | 0.9820 | 98.20% |
| CYP inhibitory promiscuity | - | 0.9971 | 99.71% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.5962 | 59.62% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7480 | 74.80% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6948 | 69.48% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7759 | 77.59% |
| Acute Oral Toxicity (c) | III | 0.5724 | 57.24% |
| Estrogen receptor binding | - | 0.9096 | 90.96% |
| Androgen receptor binding | - | 0.8864 | 88.64% |
| Thyroid receptor binding | - | 0.8318 | 83.18% |
| Glucocorticoid receptor binding | - | 0.9071 | 90.71% |
| Aromatase binding | - | 0.7608 | 76.08% |
| PPAR gamma | - | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.9710 | 97.10% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.9546 | 95.46% |
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 | 94.60% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.00% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.47% | 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 | 12011795 |
| LOTUS | LTS0134806 |
| wikiData | Q27121627 |