General Characteristics
2D structure
NatID 1033
Common Name NatID_1033
Molecular Formula C20H26O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 330.183 g/mol
Other names

 

Representations
Smiles CC(C)=CC(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C
Inchi InChI=1S/C20H26O4/c1-11(2)8-17(21)24-16-7-6-15-18(22)19-14(12(3)10-23-19)9-20(15,5)13(16)4/h8,10,13,15-16H,6-7,9H2,1-5H3/t13-,15-,16-,20+/m0/s1
Inchi Key PXMQEUQSUMAFIZ-XCGRYBKZSA-N
3D Structure

 

Calculated Properties
clogP 4.26
TPSA 56.51
HBD 0
HBA 4
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9161 Senecio neaei var. incisus No Unknown Pestchanker, M. J., Tonn, C. E., Rossomando, P. C., Giordano, O. S., & Guerreiro, E. (1996). Chemical Differences Between the NewSenecio hualtaranensisand the Closely RelatedS. Fabrisii. Sesquiterpenes and Pyrrolizidine Alkaloids in Three Further Species. Natural Product Letters, 8(1), 33–38. https://doi.org/10.1080/10575639608043236

 

Bioassay ID NPASS ID Target Activity type Activity