Ovothiol B
| Internal ID | 1a9c1cec-39b9-4cbe-b6e8-28f960017675 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | (2S)-2-(methylamino)-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13N3O2S/c1-9-5(8(12)13)3-6-7(14)10-4-11(6)2/h4-5,9,14H,3H2,1-2H3,(H,12,13)/t5-/m0/s1 |
| InChI Key | VBMIRSPJYVMQOI-YFKPBYRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H13N3O2S |
| Molecular Weight | 215.28 g/mol |
| Exact Mass | 215.07284784 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| L-ovothiol B |
| CHEBI:83413 |
| N,3-dimethyl-5-sulfanyl-L-histidine |
| 108418-14-0 |
| Q27156248 |
| (S)-3-(4-Mercapto-1-methyl-1H-imidazol-5-yl)-2-(methylamino)propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9294 | 92.94% |
| Caco-2 | - | 0.6573 | 65.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5253 | 52.53% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.7956 | 79.56% |
| CYP3A4 substrate | - | 0.6297 | 62.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.9280 | 92.80% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.9009 | 90.09% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.8697 | 86.97% |
| CYP2C8 inhibition | - | 0.9161 | 91.61% |
| CYP inhibitory promiscuity | - | 0.9314 | 93.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5558 | 55.58% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8078 | 80.78% |
| Skin irritation | - | 0.7117 | 71.17% |
| Skin corrosion | - | 0.9112 | 91.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6675 | 66.75% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6832 | 68.32% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8091 | 80.91% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | - | 0.7958 | 79.58% |
| Androgen receptor binding | - | 0.6461 | 64.61% |
| Thyroid receptor binding | - | 0.7969 | 79.69% |
| Glucocorticoid receptor binding | - | 0.7207 | 72.07% |
| Aromatase binding | - | 0.7960 | 79.60% |
| PPAR gamma | - | 0.7360 | 73.60% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.3895 | 38.95% |
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 | 97.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.93% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.30% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.04% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86289936 |
| LOTUS | LTS0059610 |
| wikiData | Q27156248 |