General Characteristics
| NatID | 1288 |
| Common Name | NatID_1288 |
| Molecular Formula | C26H26O12 |
| Chemical Class | Organooxygen compounds > Alcohols and polyols |
| Molecular Weight | 530.142 g/mol |
| Other names |
Representations
| Smiles | COc1cc(C=CC(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=Cc3ccc(O)c(O)c3)[C@H]2O)ccc1O |
| Inchi | InChI=1S/C26H26O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(31)38-21-13-26(35,25(33)34)12-20(24(21)32)37-22(30)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-29,32,35H,12-13H2,1H3,(H,33,34)/t20-,21-,24-,26+/m1/s1 |
| Inchi Key | HFPFOWZKUHZLHL-LUHVKKMXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.33 |
| TPSA | 200.28 |
| HBD | 6 |
| HBA | 11 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9581 | 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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