Hydroxymethylserine
| Internal ID | 9a6c2a91-e53f-4603-ad6a-b9a912fd5b42 |
| 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 | 2-azaniumyl-3-hydroxy-2-(hydroxymethyl)propanoate |
| SMILES (Canonical) | C(C(CO)(C(=O)[O-])[NH3+])O |
| SMILES (Isomeric) | C(C(CO)(C(=O)[O-])[NH3+])O |
| InChI | InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) |
| InChI Key | ZRPDXDBGEYHEBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H9NO4 |
| Molecular Weight | 135.12 g/mol |
| Exact Mass | 135.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -4.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| OH-CH3-serine |
| OH-CH3-SER |
| CHEMBL3099359 |
| BDBM50444848 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4928 | 49.28% |
| Caco-2 | - | 0.7104 | 71.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6802 | 68.02% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein inhibitior | - | 0.9884 | 98.84% |
| P-glycoprotein substrate | - | 0.9834 | 98.34% |
| CYP3A4 substrate | - | 0.7455 | 74.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | - | 0.9317 | 93.17% |
| CYP2C9 inhibition | - | 0.9136 | 91.36% |
| CYP2C19 inhibition | - | 0.9027 | 90.27% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | - | 0.9847 | 98.47% |
| CYP inhibitory promiscuity | - | 0.9855 | 98.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | + | 0.8619 | 86.19% |
| Skin irritation | - | 0.6319 | 63.19% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8620 | 86.20% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9515 | 95.15% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5705 | 57.05% |
| Acute Oral Toxicity (c) | III | 0.5397 | 53.97% |
| Estrogen receptor binding | - | 0.9502 | 95.02% |
| Androgen receptor binding | - | 0.7752 | 77.52% |
| Thyroid receptor binding | - | 0.8296 | 82.96% |
| Glucocorticoid receptor binding | - | 0.9180 | 91.80% |
| Aromatase binding | - | 0.8778 | 87.78% |
| PPAR gamma | - | 0.7926 | 79.26% |
| Honey bee toxicity | - | 0.9453 | 94.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9274 | 92.74% |
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 | 82.93% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.63% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| Trichosanthes kirilowii |