4''-Deamino-4''-hydroxyapramycin
| Internal ID | d621facc-0701-4cfd-a9d6-28db4f92746d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4-amino-2,3,6-trihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)O)N)OC1OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)O)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H39N3O13/c1-24-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-25)34-21)3-6(23)19(36-18)35-17-7(26)2-5(22)11(27)15(17)31/h5-21,24-32H,2-4,22-23H2,1H3/t5-,6-,7+,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1 |
| InChI Key | CANJCXYUUJPQSP-OKXNOFASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H39N3O13 |
| Molecular Weight | 541.50 g/mol |
| Exact Mass | 541.24828831 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -6.50 |
| Atomic LogP (AlogP) | -6.88 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 6 |
| Ka 5685 |
| RefChem:924034 |
| (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4-amino-2,3,6-trihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| D-Streptamine, O-alpha-D-glucopyranosyl-(1-8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranosyl-(1-4)-2-deoxy- |
| SCHEMBL29662283 |
| (2R,3R,4S,5S,6R)-2-(((2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-(((1R,2R,3S,4R,6S)-4-amino-2,3,6-trihydroxycyclohexyl)oxy)-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9224 | 92.24% |
| Caco-2 | - | 0.8985 | 89.85% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.4361 | 43.61% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | - | 0.7663 | 76.63% |
| P-glycoprotein substrate | - | 0.6226 | 62.26% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.7329 | 73.29% |
| CYP3A4 inhibition | - | 0.9427 | 94.27% |
| CYP2C9 inhibition | - | 0.9276 | 92.76% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | - | 0.9201 | 92.01% |
| CYP2C8 inhibition | + | 0.4642 | 46.42% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6339 | 63.39% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7609 | 76.09% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5611 | 56.11% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6347 | 63.47% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | - | 0.5113 | 51.13% |
| Androgen receptor binding | - | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | - | 0.4840 | 48.40% |
| Aromatase binding | + | 0.5588 | 55.88% |
| PPAR gamma | + | 0.6494 | 64.94% |
| Honey bee toxicity | - | 0.6919 | 69.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9819 | 98.19% |
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 | 96.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.33% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.91% | 95.58% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.21% | 95.83% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.32% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.17% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.23% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.16% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.69% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.63% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3086226 |
| LOTUS | LTS0011941 |
| wikiData | Q104951628 |