General Characteristics
2D structure
NatID 967
Common Name NatID_967
Molecular Formula C20H22O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 342.147 g/mol
Other names

 

Representations
Smiles CC(C)C1=C(O)C(=O)C2=C(C=C[C@@H]3[C@]4(C)CCC[C@]23COC4=O)C1=O
Inchi InChI=1S/C20H22O5/c1-10(2)13-15(21)11-5-6-12-19(3)7-4-8-20(12,9-25-18(19)24)14(11)17(23)16(13)22/h5-6,10,12,22H,4,7-9H2,1-3H3/t12-,19+,20-/m1/s1
Inchi Key GLZGGPIGEKRWCK-OITMNORJSA-N
3D Structure

 

Calculated Properties
clogP 2.82
TPSA 80.67
HBD 1
HBA 5
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9057 Salvia cuspidata subsp. gilliesii No Very High 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 Lozano, E., Barrera, P., Tonn, C., Nieto, M., Sartor, T., & Sosa, M. A. (2012). The effect of the diterpene 5-epi-icetexone on the cell cycle of Trypanosoma cruzi. Parasitology International, 61(2), 275–279. https://doi.org/10.1016/j.parint.2011.11.001

 

Bioassay ID NPASS ID Target Activity type Activity