General Characteristics
2D structure
NatID 1358
Common Name NatID_1358
Molecular Formula C22H24O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 384.157 g/mol
Other names

 

Representations
Smiles CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]13CCC[C@](C)(C(=O)OC1)[C@@H]3C=C2
Inchi InChI=1S/C22H24O6/c1-11(2)15-17(24)13-6-7-14-21(4)8-5-9-22(14,10-27-20(21)26)16(13)18(25)19(15)28-12(3)23/h6-7,11,14H,5,8-10H2,1-4H3/t14-,21-,22+/m0/s1
Inchi Key WYKRBYPNACKJHB-JQOQJDEVSA-N
3D Structure

 

Calculated Properties
clogP 2.83
TPSA 86.74
HBD 0
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9735 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

 

Bioassay ID NPASS ID Target Activity type Activity