General Characteristics
| NatID | 956 |
| Common Name | NatID_956 |
| Molecular Formula | C25H28O6 |
| Chemical Class | Flavonoids > Flavans |
| Molecular Weight | 424.189 g/mol |
| Other names |
Representations
| Smiles | C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O |
| Inchi | InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1 |
| Inchi Key | PCNCQAWYRGWMFH-QFIPXVFZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.19 |
| TPSA | 107.22 |
| HBD | 4 |
| HBA | 6 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9043 | Dalea elegans | No | Very High | Peralta, M. A., Santi, M. D., Agnese, A. M., Cabrera, J. L., & Ortega, M. G. (2014). Flavanoids from Dalea elegans: Chemical reassignment and determination of kinetics parameters related to their anti-tyrosinase activity. Phytochemistry Letters, 10, 260–267. https://doi.org/10.1016/j.phytol.2014.10.012 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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