General Characteristics
| NatID | 1271 |
| Common Name | NatID_1271 |
| Molecular Formula | C7H12O6 |
| Chemical Class | Organooxygen compounds > Alcohols and polyols |
| Molecular Weight | 192.063 g/mol |
| Other names |
Representations
| Smiles | O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 |
| Inchi | InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 |
| Inchi Key | AAWZDTNXLSGCEK-WYWMIBKRSA-N |
| 3D Structure |
Calculated Properties
| clogP | -2.32 |
| TPSA | 118.22 |
| HBD | 5 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 13 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9563 | Aspidosperma quebracho-blanco | No | Very High | Cittadini, M. C., García-Estévez, I., Escribano-Bailón, M. T., Rivas-Gonzalo, J. C., Valentich, M. A., Repossi, G., & Soria, E. A. (2017). Modulation of Fatty Acids and Interleukin-6 in Glioma Cells by South American Tea Extracts and their Phenolic Compounds. Nutrition and Cancer, 70(2), 267–277. https://doi.org/10.1080/01635581.2018.1412484 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||