(3S,7S,10R,11R)-10-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,11-dimethyl-azacyclotetradecan-2-one
| Internal ID | 5942ba3e-ef98-4ee8-876f-879c69e00325 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3S,7S,10R,11R)-10-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,11-dimethyl-azacyclotetradecan-2-one |
| SMILES (Canonical) | CCC1CCCC(CCC(C(CCCNC1=O)C)OC2C(C(C(C(O2)C)O)N)O)C |
| SMILES (Isomeric) | CC[C@H]1CCC[C@@H](CC[C@H]([C@@H](CCCNC1=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N)O)C |
| InChI | InChI=1S/C23H44N2O5/c1-5-17-10-6-8-14(2)11-12-18(15(3)9-7-13-25-22(17)28)30-23-21(27)19(24)20(26)16(4)29-23/h14-21,23,26-27H,5-13,24H2,1-4H3,(H,25,28)/t14-,15+,16+,17-,18+,19-,20+,21+,23+/m0/s1 |
| InChI Key | LBDJFWSKXLDRRH-KDEFYYQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H44N2O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32502251 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,7S,10R,11R)-10-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,11-dimethyl-azacyclotetradecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/41f6a7c0-8084-11ee-868d-c57495258b89.jpg "2D Structure of (3S,7S,10R,11R)-10-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7,11-dimethyl-azacyclotetradecan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7974 | 79.74% |
| Caco-2 | - | 0.6819 | 68.19% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.4901 | 49.01% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8876 | 88.76% |
| P-glycoprotein inhibitior | - | 0.7320 | 73.20% |
| P-glycoprotein substrate | - | 0.5407 | 54.07% |
| CYP3A4 substrate | + | 0.6124 | 61.24% |
| 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 | - | 0.7388 | 73.88% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6650 | 66.50% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4741 | 47.41% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5877 | 58.77% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4600 | 46.00% |
| Acute Oral Toxicity (c) | III | 0.6827 | 68.27% |
| Estrogen receptor binding | - | 0.5201 | 52.01% |
| Androgen receptor binding | - | 0.6561 | 65.61% |
| Thyroid receptor binding | + | 0.5527 | 55.27% |
| Glucocorticoid receptor binding | + | 0.5633 | 56.33% |
| Aromatase binding | + | 0.5701 | 57.01% |
| PPAR gamma | - | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.8191 | 81.91% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| 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 | 98.35% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.77% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.37% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.12% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.78% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.55% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.27% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.71% | 90.08% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.02% | 92.78% |
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 | 163054311 |
| LOTUS | LTS0056732 |
| wikiData | Q105149197 |