(3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one
| Internal ID | 630abed3-65fd-4f62-90ea-1add57230523 |
| 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-3,7,11-triethyl-azacyclotetradecan-2-one |
| SMILES (Canonical) | CCC1CCCC(C(=O)NCCCC(C(CC1)OC2C(C(C(C(O2)C)O)N)O)CC)CC |
| SMILES (Isomeric) | CC[C@H]1CCC[C@H](C(=O)NCCC[C@H]([C@@H](CC1)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)CC)CC |
| InChI | InChI=1S/C25H48N2O5/c1-5-17-10-8-11-19(7-3)24(30)27-15-9-12-18(6-2)20(14-13-17)32-25-23(29)21(26)22(28)16(4)31-25/h16-23,25,28-29H,5-15,26H2,1-4H3,(H,27,30)/t16-,17-,18+,19+,20+,21+,22+,23+,25-/m0/s1 |
| InChI Key | RSMFLBIGOXZFRL-OLAQZZBPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H48N2O5 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.35632264 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 135559-95-4 |
| Sch-39185 |
| Azacyclotetradecan-2-one, 10-((3-amino-3,6-dideoxy-alpha-L-talopyranosyl)oxy)-3,7,11-triethyl-, (3R-(3R*,7S*,10R*,11R*))- |
| RefChem:931427 |
| (3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one |
| orb3024002 |
| CHEBI:214587 |
| 137120-29-7 |
![2D Structure of (3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bc78ff40-8571-11ee-918a-87a0c943b650.jpg "2D Structure of (3R,7S,10R,11R)-10-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8388 | 83.88% |
| Caco-2 | - | 0.7223 | 72.23% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7943 | 79.43% |
| P-glycoprotein inhibitior | - | 0.6977 | 69.77% |
| P-glycoprotein substrate | + | 0.5744 | 57.44% |
| CYP3A4 substrate | + | 0.6093 | 60.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8028 | 80.28% |
| CYP3A4 inhibition | - | 0.9418 | 94.18% |
| CYP2C9 inhibition | - | 0.9472 | 94.72% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | - | 0.6221 | 62.21% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9705 | 97.05% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6024 | 60.24% |
| Acute Oral Toxicity (c) | III | 0.6661 | 66.61% |
| Estrogen receptor binding | + | 0.5479 | 54.79% |
| Androgen receptor binding | - | 0.5747 | 57.47% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.6083 | 60.83% |
| Aromatase binding | + | 0.6387 | 63.87% |
| PPAR gamma | - | 0.5705 | 57.05% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | - | 0.8216 | 82.16% |
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 | 98.59% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.65% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.73% | 92.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.95% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.49% | 96.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.32% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 131890 |
| LOTUS | LTS0198337 |
| wikiData | Q105244731 |