(3E,5S,6S,7S,9S,11E,13Z,15R,16S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
| Internal ID | 67e38dac-8b60-475d-9f9a-02ff03c19689 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3E,5S,6S,7S,9S,11E,13Z,15R,16S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H57NO12/c1-9-26-35(43,18-44-33-31(42)30(41)28(39)23(6)46-33)15-11-10-12-25(37)20(3)16-21(4)32(19(2)13-14-27(38)47-26)48-34-29(40)24(36(7)8)17-22(5)45-34/h10-15,19-24,26,28-34,39-43H,9,16-18H2,1-8H3/b12-10+,14-13+,15-11-/t19-,20-,21-,22+,23+,24-,26-,28+,29-,30-,31+,32+,33-,34-,35+/m0/s1 |
| InChI Key | IOEAOHLFINUPGX-HCMOQEDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H57NO12 |
| Molecular Weight | 683.80 g/mol |
| Exact Mass | 683.38807625 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (3E,5S,6S,7S,9S,11E,13Z,15R,16S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0b53dcc0-85fb-11ee-9fa4-0baed9f75401.jpg "2D Structure of (3E,5S,6S,7S,9S,11E,13Z,15R,16S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.61% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.75% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.14% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.90% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.36% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.90% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.35% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.32% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162845650 |
| LOTUS | LTS0077129 |
| wikiData | Q105116609 |