(2R,3S,4R)-2-[(2S,3R,4R,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid
| Internal ID | bc81f164-aa53-418d-9256-4a190b38a7b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (2R,3S,4R)-2-[(2S,3R,4R,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38N2O17/c22-7-11(29)10(28)5(2-25)37-20(7)39-17-6(3-26)38-21(16(34)15(17)33)40-18(19(35)36)14(32)13(31)8-12(30)9(27)4(1-24)23-8/h4-18,20-21,23-34H,1-3,22H2,(H,35,36)/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,20+,21+/m1/s1 |
| InChI Key | IZZRXUHORVVNQL-PLIAQDIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H38N2O17 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.21704775 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -9.70 |
| Atomic LogP (AlogP) | -9.18 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R)-2-[(2S,3R,4R,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cda47490-7fa4-11ee-98d8-83f97e54a16f.jpg "2D Structure of (2R,3S,4R)-2-[(2S,3R,4R,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9047 | 90.47% |
| Caco-2 | - | 0.9086 | 90.86% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.4548 | 45.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein substrate | - | 0.6958 | 69.58% |
| CYP3A4 substrate | + | 0.6019 | 60.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.9507 | 95.07% |
| CYP2C9 inhibition | - | 0.9220 | 92.20% |
| CYP2C19 inhibition | - | 0.9245 | 92.45% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.9229 | 92.29% |
| CYP2C8 inhibition | - | 0.6957 | 69.57% |
| CYP inhibitory promiscuity | - | 0.9088 | 90.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9436 | 94.36% |
| Skin irritation | - | 0.8085 | 80.85% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3863 | 38.63% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6050 | 60.50% |
| skin sensitisation | - | 0.9135 | 91.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6793 | 67.93% |
| Acute Oral Toxicity (c) | IV | 0.5270 | 52.70% |
| Estrogen receptor binding | + | 0.6460 | 64.60% |
| Androgen receptor binding | - | 0.4934 | 49.34% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5372 | 53.72% |
| Aromatase binding | + | 0.6173 | 61.73% |
| PPAR gamma | + | 0.5687 | 56.87% |
| Honey bee toxicity | - | 0.7158 | 71.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.9690 | 96.90% |
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 | 96.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.45% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.13% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.61% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.57% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.20% | 86.92% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.31% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.12% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.26% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.53% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.03% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162932120 |
| LOTUS | LTS0233811 |
| wikiData | Q105123612 |