(2S,5R)-5-(acetamidomethyl)-2-amino-5,6-dihydroxyhexanoic acid
| Internal ID | 02015fb9-8ae9-4f52-9deb-94ddf28efb78 |
| 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,5R)-5-(acetamidomethyl)-2-amino-5,6-dihydroxyhexanoic acid |
| SMILES (Canonical) | CC(=O)NCC(CCC(C(=O)O)N)(CO)O |
| SMILES (Isomeric) | CC(=O)NC[C@](CC[C@@H](C(=O)O)N)(CO)O |
| InChI | InChI=1S/C9H18N2O5/c1-6(13)11-4-9(16,5-12)3-2-7(10)8(14)15/h7,12,16H,2-5,10H2,1H3,(H,11,13)(H,14,15)/t7-,9+/m0/s1 |
| InChI Key | YSIYXKLKKBSLKF-IONNQARKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H18N2O5 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -1.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7972 | 79.72% |
| Caco-2 | - | 0.8545 | 85.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6735 | 67.35% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9772 | 97.72% |
| P-glycoprotein inhibitior | - | 0.9851 | 98.51% |
| P-glycoprotein substrate | - | 0.7342 | 73.42% |
| CYP3A4 substrate | - | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.9726 | 97.26% |
| CYP2C9 inhibition | - | 0.9331 | 93.31% |
| CYP2C19 inhibition | - | 0.8827 | 88.27% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.7107 | 71.07% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.8504 | 85.04% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7131 | 71.31% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6041 | 60.41% |
| Acute Oral Toxicity (c) | III | 0.5861 | 58.61% |
| Estrogen receptor binding | - | 0.7200 | 72.00% |
| Androgen receptor binding | - | 0.7467 | 74.67% |
| Thyroid receptor binding | - | 0.7217 | 72.17% |
| Glucocorticoid receptor binding | - | 0.5341 | 53.41% |
| Aromatase binding | - | 0.8504 | 85.04% |
| PPAR gamma | - | 0.8355 | 83.55% |
| Honey bee toxicity | - | 0.9708 | 97.08% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.9340 | 93.40% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.84% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.32% | 92.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.58% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.61% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.77% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.73% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.59% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.40% | 97.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.29% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.85% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162885621 |
| LOTUS | LTS0274035 |
| wikiData | Q105359735 |