General Characteristics
2D structure
NatID 1145
Common Name NatID_1145
Molecular Formula C19H24O9
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 396.142 g/mol
Other names

 

Representations
Smiles CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O
Inchi InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18+,19-/m0/s1
Inchi Key GSADBENAXUTZTK-ICOWNEGPSA-N
3D Structure

 

Calculated Properties
clogP 0.63
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9341 Baccharis scandens No Unknown Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8
9609 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