(1S,2R,6Z,8S,9S,10S,12R,14Z,16R)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
| Internal ID | a2fdeb67-f219-4155-a7a7-6d23f5f32062 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1S,2R,6Z,8S,9S,10S,12R,14Z,16R)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13-,15-12-/t19-,20+,21-,22?,23+,24+,25-,27?,28+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1 |
| InChI Key | QABCJBNUVVMWAL-YZXMYLHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H61NO12 |
| Molecular Weight | 711.90 g/mol |
| Exact Mass | 711.41937638 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6Z,8S,9S,10S,12R,14Z,16R)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7050ac50-8410-11ee-a7da-4dbb18968a9e.jpg "2D Structure of (1S,2R,6Z,8S,9S,10S,12R,14Z,16R)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-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 | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.17% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.12% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.29% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.81% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.13% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.69% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.68% | 93.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 101291613 |
| LOTUS | LTS0122815 |
| wikiData | Q105217313 |