(2S,3R,4S,5S)-2-[(1S,2S,3S,4R,5R,6R)-2,4-diamino-5-[(2S,3R,6R)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
| Internal ID | dcaa4ed7-0cb3-412d-8cf6-96f9fba406f8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | (2S,3R,4S,5S)-2-[(1S,2S,3S,4R,5R,6R)-2,4-diamino-5-[(2S,3R,6R)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H41N5O8/c1-20(29)7-30-19(14(28)17(20)25-3)33-16-11(23)12(26)10(22)15(13(16)27)32-18-9(21)5-4-8(31-18)6-24-2/h8-19,24-29H,4-7,21-23H2,1-3H3/t8-,9-,10-,11+,12+,13-,14-,15-,16+,17+,18+,19+,20-/m1/s1 |
| InChI Key | IAMSXPNLUNHNQH-LMWRFZOXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H41N5O8 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.29551328 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -5.50 |
| Atomic LogP (AlogP) | -4.75 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[(1S,2S,3S,4R,5R,6R)-2,4-diamino-5-[(2S,3R,6R)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a00f73c0-7f7d-11ee-8925-9b58878ecd94.jpg "2D Structure of (2S,3R,4S,5S)-2-[(1S,2S,3S,4R,5R,6R)-2,4-diamino-5-[(2S,3R,6R)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9861 | 98.61% |
| Caco-2 | - | 0.8514 | 85.14% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.6833 | 68.33% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | - | 0.7550 | 75.50% |
| P-glycoprotein substrate | - | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.6522 | 65.22% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.6940 | 69.40% |
| CYP3A4 inhibition | - | 0.9645 | 96.45% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.9090 | 90.90% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.9188 | 91.88% |
| CYP2C8 inhibition | + | 0.4730 | 47.30% |
| CYP inhibitory promiscuity | - | 0.9666 | 96.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4127 | 41.27% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7060 | 70.60% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5643 | 56.43% |
| Acute Oral Toxicity (c) | IV | 0.6216 | 62.16% |
| Estrogen receptor binding | - | 0.6232 | 62.32% |
| Androgen receptor binding | - | 0.5755 | 57.55% |
| Thyroid receptor binding | - | 0.7538 | 75.38% |
| Glucocorticoid receptor binding | + | 0.6237 | 62.37% |
| Aromatase binding | + | 0.6800 | 68.00% |
| PPAR gamma | + | 0.5776 | 57.76% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.9471 | 94.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.57% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.05% | 97.53% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.14% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.18% | 95.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.08% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.61% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.71% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.01% | 97.28% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.32% | 87.16% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.05% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.88% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.57% | 94.00% |
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 | 162896841 |
| LOTUS | LTS0048876 |
| wikiData | Q105036196 |