Características Generales
| NatID | 1382 |
| Nombre Común | NatID_1382 |
| Fórmula Molecular | C20H22O5 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 342.147 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC(C)C1=C(O)C(=O)C2=C(C=C[C@@H]3[C@]4(CCC[C@@]3(C)C(=O)O4)C2)C1=O |
| Inchi | InChI=1S/C20H22O5/c1-10(2)14-15(21)11-5-6-13-19(3)7-4-8-20(13,25-18(19)24)9-12(11)16(22)17(14)23/h5-6,10,13,23H,4,7-9H2,1-3H3/t13-,19+,20-/m0/s1 |
| Inchi Key | NFLLWTNAXDSKKC-SVIJTADQSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.96 |
| TPSA | 80.67 |
| HBD | 1 |
| HBA | 5 |
| Enlaces Rotables | 1 |
| Anillos aromáticos | 0 |
| Átomos pesados | 25 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9867 | Salvia cuspidata subsp. gilliesii | No | Unknown | Nieto, M., Garcı́a, E. E., Giordano, O. S., & Tonn, C. E. (2000). Icetexane and abietane diterpenoids from Salvia gilliessi. Phytochemistry, 53(8), 911–915. https://doi.org/10.1016/s0031-9422(99)00480-x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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