General Characteristics
2D structure
NatID 1382
Common Name NatID_1382
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(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
3D Structure

 

Calculated Properties
clogP 2.96
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
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