General Characteristics
| NatID | 621 |
| Common Name | picein |
| Molecular Formula | C14H18O7 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 298.105 g/mol |
| Other names |
Representations
| Smiles | CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
| Inchi | InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| Inchi Key | GOZCEKPKECLKNO-RKQHYHRCSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.93 |
| TPSA | 116.45 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9443 | Lampayo hieronymi | No | Very High | Alvarez, M. E., Rotelli, A. E., Pelzer, L. E., Saad, J. R., & Giordano, O. (2000). Phytochemical study and anti-inflammatory properties of Lampaya hieronymi Schum. ex Moldenke. Il Farmaco, 55(6–7), 502–505. https://doi.org/10.1016/s0014-827x(00)00067-7 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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