General Characteristics
| NatID | 1281 |
| Common Name | NatID_1281 |
| Molecular Formula | C25H24O12 |
| Chemical Class | Organooxygen compounds > Alcohols and polyols |
| Molecular Weight | 516.127 g/mol |
| Other names |
Representations
| Smiles | O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23-,25+/m1/s1 |
| Inchi Key | YDDUMTOHNYZQPO-BBLPPJRLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.03 |
| TPSA | 211.28 |
| HBD | 7 |
| HBA | 11 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 2 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9573 | 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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