(2S)N-((2R,3S,4R)-2,4-Dihydroxy-3-methyl-pentanoyl)-2-methylserine
| Internal ID | 46d98d6c-adb5-45e3-8c99-69b999e10fb6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[(3,4-dihydroxy-2-methylpentanoyl)amino]-3-hydroxy-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H19NO6/c1-5(7(14)6(2)13)8(15)11-10(3,4-12)9(16)17/h5-7,12-14H,4H2,1-3H3,(H,11,15)(H,16,17) |
| InChI Key | XXCXSSMNJUZBQI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H19NO6 |
| Molecular Weight | 249.26 g/mol |
| Exact Mass | 249.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 2-[(3,4-dihydroxy-2-methylpentanoyl)amino]-3-hydroxy-2-methylpropanoic acid |
| Conagenine |
| L-Serine, N-(3,5-dideoxy-3-methyl-D-xylonoyl)-2-methyl- |
| (2S)N-((2R,3S,4R)-2,4-Dihydroxy-3-methyl-pentanoyl)-2-methylserine |
| N-(2,4-dihydroxy-3-methylpentanoyl)-2-methylserine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6400 | 64.00% |
| Caco-2 | - | 0.8100 | 81.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6381 | 63.81% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein substrate | - | 0.8193 | 81.93% |
| CYP3A4 substrate | - | 0.5933 | 59.33% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.8950 | 89.50% |
| CYP2C8 inhibition | - | 0.9831 | 98.31% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.7071 | 70.71% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.8134 | 81.34% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7425 | 74.25% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9220 | 92.20% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.5477 | 54.77% |
| Estrogen receptor binding | - | 0.5312 | 53.12% |
| Androgen receptor binding | - | 0.6882 | 68.82% |
| Thyroid receptor binding | - | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | - | 0.6941 | 69.41% |
| Aromatase binding | - | 0.7843 | 78.43% |
| PPAR gamma | - | 0.6709 | 67.09% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8675 | 86.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.72% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.13% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.18% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.54% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.41% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.99% | 94.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.02% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3035656 |
| LOTUS | LTS0009770 |
| wikiData | Q105343965 |