Sch 38516
| Internal ID | d7a247c2-800a-4553-b67c-8c83b24cedf3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,11-diethyl-7-methyl-azacyclotetradecan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H46N2O5/c1-5-17-11-8-14-26-23(29)18(6-2)10-7-9-15(3)12-13-19(17)31-24-22(28)20(25)21(27)16(4)30-24/h15-22,24,27-28H,5-14,25H2,1-4H3,(H,26,29)/t15-,16-,17+,18+,19+,20+,21+,22+,24-/m0/s1 |
| InChI Key | MJDWUOZLTDXLJL-PEFIXUBVSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C24H46N2O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.34067257 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 128563-23-5 |
| GNF-Pf-191 |
| (3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,11-diethyl-7-methyl-azacyclotetradecan-2-one |
| Sch-38516 |
| BRN 4208626 |
| CHEMBL579085 |
| DTXSID10926166 |
| Azacyclotetradecan-2-one, 10-((3-amino-3,6-dideoxy-alpha-L-talopyranosyl)oxy)-3,11-diethyl-7-methyl-, (3R-(3R*,7S*,10R*,11R*))- |
| 5,13-Diethyl-14-hydroxy-9-methyl-1-azacyclotetradec-14-en-6-yl 3-amino-3,6-dideoxyhexopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7974 | 79.74% |
| Caco-2 | - | 0.6893 | 68.93% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.4901 | 49.01% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | - | 0.7108 | 71.08% |
| P-glycoprotein substrate | + | 0.5123 | 51.23% |
| CYP3A4 substrate | + | 0.6025 | 60.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8028 | 80.28% |
| CYP3A4 inhibition | - | 0.9106 | 91.06% |
| CYP2C9 inhibition | - | 0.9386 | 93.86% |
| CYP2C19 inhibition | - | 0.9159 | 91.59% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.9339 | 93.39% |
| CYP2C8 inhibition | - | 0.7292 | 72.92% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6650 | 66.50% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3877 | 38.77% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6127 | 61.27% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7067 | 70.67% |
| Acute Oral Toxicity (c) | III | 0.6827 | 68.27% |
| Estrogen receptor binding | + | 0.5307 | 53.07% |
| Androgen receptor binding | - | 0.5755 | 57.55% |
| Thyroid receptor binding | + | 0.5407 | 54.07% |
| Glucocorticoid receptor binding | + | 0.6187 | 61.87% |
| Aromatase binding | + | 0.6084 | 60.84% |
| PPAR gamma | - | 0.5858 | 58.58% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | - | 0.6829 | 68.29% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.33% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.53% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.64% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.97% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.64% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.06% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.80% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
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 | 131016 |
| LOTUS | LTS0104812 |
| wikiData | Q77519734 |