General Characteristics
2D structure
NatID 257
Common Name cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[β- d – galactopyranosyl]-peracetylester,(8alpha,9S,10beta,13Z)-19-(2-O,3-O,4-O,6-O-Tetraacetyl-Beta-D-Galactopyranosyloxy)-16-Hydroxy-19-Oxocleroda-3,13-Diene-15-Oic Acid 15,16-Lactone
Molecular Formula C34H46O13
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 662.294 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CCC[C@H]3[C@]2(C)CC[C@@H](C)[C@]3(C)CCC2=CC(=O)OC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Inchi InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1
Inchi Key MLEKGMVTIJZSMC-WDFSONEZSA-N
3D Structure

 

Calculated Properties
clogP 3.66
TPSA 167.03
HBD 0
HBA 13
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 47
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
9103 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

 

Bioassay ID NPASS ID Target Activity type Activity