General Characteristics
| NatID | 1006 |
| Common Name | NatID_1006 |
| Molecular Formula | C20H22O5 |
| Chemical Class | Naphthopyrans |
| Molecular Weight | 342.147 g/mol |
| Other names |
Representations
| Smiles | C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]13COC(=O)C1=CCC[C@@H]32 |
| Inchi | InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,6,8,10,13,15-16H,2,4-5,7,9,11H2,1H3/t13-,15-,16+,19-,20+/m0/s1 |
| Inchi Key | BLXXJMVVAYFKDR-TZPXMIBGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.56 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9105 | Baccharis sagittalis | No | Very High | Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5 |
| 9510 | Laennecia sophiifolia | No | Very High | Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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