(2S)-2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
| Internal ID | f6feb8d2-01a1-4f4e-a6c8-15e51f04eba3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | (2S)-2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)C(CS)N)O)O)O |
| SMILES (Isomeric) | C(C1C(C(C(C(O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O |
| InChI | InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6?,8?,9?,10?,13?/m0/s1 |
| InChI Key | UHNHELGKNQMNGF-SURZGAOXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H22N2O10S |
| Molecular Weight | 398.39 g/mol |
| Exact Mass | 398.09951608 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | -5.80 |
| Atomic LogP (AlogP) | -3.89 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a957b6d0-8561-11ee-8344-dff240537852.jpg "2D Structure of (2S)-2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9610 | 96.10% |
| Caco-2 | - | 0.9257 | 92.57% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.4406 | 44.06% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein inhibitior | - | 0.8528 | 85.28% |
| P-glycoprotein substrate | - | 0.8225 | 82.25% |
| CYP3A4 substrate | + | 0.5378 | 53.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.9762 | 97.62% |
| CYP2C9 inhibition | - | 0.9332 | 93.32% |
| CYP2C19 inhibition | - | 0.9271 | 92.71% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.9380 | 93.80% |
| CYP2C8 inhibition | - | 0.7493 | 74.93% |
| CYP inhibitory promiscuity | - | 0.9711 | 97.11% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7076 | 70.76% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.8029 | 80.29% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | + | 0.6130 | 61.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4034 | 40.34% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5925 | 59.25% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4903 | 49.03% |
| Acute Oral Toxicity (c) | III | 0.5070 | 50.70% |
| Estrogen receptor binding | + | 0.6480 | 64.80% |
| Androgen receptor binding | - | 0.5697 | 56.97% |
| Thyroid receptor binding | - | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | - | 0.5941 | 59.41% |
| Aromatase binding | - | 0.5962 | 59.62% |
| PPAR gamma | + | 0.5824 | 58.24% |
| Honey bee toxicity | - | 0.7653 | 76.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9598 | 95.98% |
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 | 96.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.48% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.71% | 97.06% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.30% | 94.00% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 85.29% | 93.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.90% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.24% | 83.82% |
| CHEMBL204 | P00734 | Thrombin | 84.08% | 96.01% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.75% | 88.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.73% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.76% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.41% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583567 |
| LOTUS | LTS0199409 |
| wikiData | Q75064025 |