General Characteristics
2D structure
NatID 1241
Common Name NatID_1241
Molecular Formula C17H16O5
Chemical Class Naphthopyrans
Molecular Weight 300.100 g/mol
Other names 1832643-07-8

 

Representations
Smiles C[C@@]12CCC[C@]3(COC1=O)C1=C(C=C[C@@H]23)C(=O)C=C(O)C1=O
Inchi InChI=1S/C17H16O5/c1-16-5-2-6-17(8-22-15(16)21)12(16)4-3-9-10(18)7-11(19)14(20)13(9)17/h3-4,7,12,19H,2,5-6,8H2,1H3/t12-,16-,17+/m0/s1
Inchi Key WRJNWHSAWSCBOK-AFAVFJNCSA-N
3D Structure

 

Calculated Properties
clogP 1.80
TPSA 80.67
HBD 1
HBA 5
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9528 Salvia cuspidata subsp. gilliesii No Very High Lozano, E. S., Spina, R. M., Tonn, C. E., Sosa, M. A., & Cifuente, D. A. (2015). An abietane diterpene from Salvia cuspidata and some new derivatives are active against Trypanosoma cruzi. Bioorganic & Medicinal Chemistry Letters, 25(23), 5481–5484. https://doi.org/10.1016/j.bmcl.2015.10.082
10365 Salvia cuspidata No Low Troncoso, M. E., Germanó, M. J., Arrieta, V. J., García Bustos, M. F., Cifuente, D., Cargnelutti, D. E., & Lozano, E. S. (2023). Antiparasitic Activity of Two Natural Terpenes from Salvia cuspidata against Leishmania amazonensis. Journal of Natural Products, 86(4), 797–803. https://doi.org/10.1021/acs.jnatprod.2c00976

 

Bioassay ID NPASS ID Target Activity type Activity