General Characteristics
2D structure
NatID 456
Common Name 2-Hydroxytomentosin
Molecular Formula C15H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 266.152 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]([C@H](O)CC(C)=O)CC[C@H]12
Inchi InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h8,11-14,17H,3-7H2,1-2H3/t8-,11-,12+,13+,14+/m0/s1
Inchi Key ZZURGMOHXZITJV-RDSIVUJASA-N
3D Structure

 

Calculated Properties
clogP 1.86
TPSA 63.60
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9906 Xanthium orientale No High de Riscala, E. C., Fortuna, M. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1994). Xanthanolides and a bis-norxanthanolide from Xanthium cavanillesii. Phytochemistry, 35(6), 1588–1589. https://doi.org/10.1016/s0031-9422(00)86900-9

 

Bioassay ID NPASS ID Target Activity type Activity