General Characteristics
2D structure
NatID 1014
Common Name NatID_1014
Molecular Formula C34H38O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 606.246 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12
Inchi InChI=1S/C34H38O10/c1-15-13-21-27(17(3)31(39)41-21)29(33(5)19(15)7-9-23(33)35)43-25(37)11-12-26(38)44-30-28-18(4)32(40)42-22(28)14-16(2)20-8-10-24(36)34(20,30)6/h7-10,15-16,19-22,27-30H,3-4,11-14H2,1-2,5-6H3/t15-,16-,19+,20+,21-,22-,27-,28-,29+,30+,33+,34+/m1/s1
Inchi Key JWNONYWJIIFZIC-INRAJRDHSA-N
3D Structure

 

Calculated Properties
clogP 3.39
TPSA 139.34
HBD 0
HBA 10
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 44
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9121 Artemisia douglasiana No Very High Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013

 

Bioassay ID NPASS ID Target Activity type Activity