General Characteristics
2D structure
NatID 1301
Common Name NatID_1301
Molecular Formula C26H34O12
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 538.205 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC(C)=O)=C13
Inchi InChI=1S/C26H34O12/c1-8-13(2)20(30)36-18-11-24(7,37-16(5)29)25(33)10-9-23(6,32)22(35-15(4)28)26(25)19(18)17(21(31)38-26)12-34-14(3)27/h8,18,22,32-33H,9-12H2,1-7H3/b13-8+/t18-,22-,23+,24+,25-,26-/m0/s1
Inchi Key CEGRJXJXSJZKSY-PZTUUNTJSA-N
3D Structure

 

Calculated Properties
clogP 0.95
TPSA 171.96
HBD 2
HBA 12
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
9608 Vernonanthura nudiflora No Unknown Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r

 

Bioassay ID NPASS ID Target Activity type Activity