Dihydrostreptomycin 6-phosphate
| Internal ID | c6fda76d-73dc-46a0-89d7-76f96c77ff8a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 |
| InChI Key | DCRWHJGCOKPJBN-TWBNDLJKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H42N7O15P |
| Molecular Weight | 663.60 g/mol |
| Exact Mass | 663.24765066 g/mol |
| Topological Polar Surface Area (TPSA) | 386.00 Ų |
| XlogP | -11.60 |
| Atomic LogP (AlogP) | -8.25 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 11 |
| 33014-54-9 |
| [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate |
| (1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate |
| D-Streptamine, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-, 6-(dihydrogen phosphate) |
| O-2-Deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine, 6-(dihydrogen phosphate) |
| CHEBI:16505 |
| DTXSID00954630 |
| C01221 |
| Q27101945 |
| 2,4-Dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)hexopyranosyl]-3-C-(hydroxymethyl)pentofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9503 | 95.03% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.6210 | 62.10% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8529 | 85.29% |
| P-glycoprotein inhibitior | - | 0.6645 | 66.45% |
| P-glycoprotein substrate | - | 0.5379 | 53.79% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.9396 | 93.96% |
| CYP2C9 inhibition | - | 0.8408 | 84.08% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.8194 | 81.94% |
| CYP2C8 inhibition | - | 0.6638 | 66.38% |
| CYP inhibitory promiscuity | - | 0.9305 | 93.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5351 | 53.51% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3808 | 38.08% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6358 | 63.58% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.8639 | 86.39% |
| Acute Oral Toxicity (c) | III | 0.5519 | 55.19% |
| Estrogen receptor binding | + | 0.6592 | 65.92% |
| Androgen receptor binding | - | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.5901 | 59.01% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.6105 | 61.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8308 | 83.08% |
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 | 97.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.89% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.00% | 95.58% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 91.67% | 97.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.28% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.57% | 96.21% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.03% | 94.01% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.13% | 94.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.11% | 87.67% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.17% | 83.57% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.74% | 91.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.10% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.79% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.01% | 96.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.77% | 95.52% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.13% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 439445 |
| LOTUS | LTS0230220 |
| wikiData | Q27101945 |