General Characteristics
2D structure
NatID 1004
Common Name NatID_1004
Molecular Formula C38H54O15
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 750.346 g/mol
Other names

 

Representations
Smiles CC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=CCC[C@@H]21)COC(C)=O
Inchi InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1
Inchi Key NXHZGOWTGWUGET-NOEICDOXSA-N
3D Structure

 

Calculated Properties
clogP 4.22
TPSA 193.33
HBD 0
HBA 15
Rotatable Bonds 14
Aromatic Rings 0
Heavy Atoms 53
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
9102 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