General Characteristics
| NatID | 1282 |
| Common Name | NatID_1282 |
| Molecular Formula | C17H20O9 |
| Chemical Class | Organooxygen compounds > Alcohols and polyols |
| Molecular Weight | 368.111 g/mol |
| Other names |
Representations
| Smiles | COc1cc(C=CC(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)ccc1O |
| Inchi | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/t11-,12-,15-,17+/m1/s1 |
| Inchi Key | VTMFDSJJVNQXLT-RYPCIWMOSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.34 |
| TPSA | 153.75 |
| HBD | 5 |
| HBA | 8 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9574 | 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 |
|---|---|---|---|---|
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