Strept-omycin
| Internal ID | ad07fc18-eb67-4c4c-9900-63d181a58353 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine |
| SMILES (Canonical) | CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O |
| SMILES (Isomeric) | CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O |
| InChI | InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28) |
| InChI Key | UCSJYZPVAKXKNQ-UHFFFAOYSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C21H39N7O12 |
| Molecular Weight | 581.60 g/mol |
| Exact Mass | 581.26566970 g/mol |
| Topological Polar Surface Area (TPSA) | 336.00 Ų |
| XlogP | -8.00 |
| Atomic LogP (AlogP) | -8.16 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 9 |
| 32448-21-8 |
| Streptomycin sulfate |
| CHEMBL7763 |
| SCHEMBL13226777 |
| BDBM513217 |
| DTXSID501298572 |
| Streptomycin, labeled with tritium |
| MMV688994 |
| NCGC00186660-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9659 | 96.59% |
| Caco-2 | - | 0.8669 | 86.69% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.9429 | 94.29% |
| Subcellular localzation | Lysosomes | 0.4518 | 45.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8666 | 86.66% |
| P-glycoprotein inhibitior | - | 0.9167 | 91.67% |
| P-glycoprotein substrate | - | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6403 | 64.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.8818 | 88.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5741 | 57.41% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7930 | 79.30% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | + | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3906 | 39.06% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.8875 | 88.75% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | IV | 0.6171 | 61.71% |
| Estrogen receptor binding | + | 0.6960 | 69.60% |
| Androgen receptor binding | - | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.5551 | 55.51% |
| Aromatase binding | + | 0.6311 | 63.11% |
| PPAR gamma | + | 0.6401 | 64.01% |
| Honey bee toxicity | - | 0.6312 | 63.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9036 | 90.36% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
8.9 nM |
Potency |
via Super-PRED
|
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
3.5 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.92% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.43% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.62% | 89.34% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.75% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.47% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.32% | 94.33% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 85.42% | 97.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.69% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.00% | 92.32% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 82.73% | 91.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.00% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.74% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.97% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5297 |
| LOTUS | LTS0245554 |
| wikiData | Q104198060 |