General Characteristics
2D structure
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