NaturAr
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General Characteristics
NatID
547
Common Name
2β-hydroxy-2,3-dihydrohelenalin
Molecular Formula
C15H20O5
Chemical Class
Prenol lipids > Terpene lactones
Molecular Weight
280.131 g/mol
Other names
Representations
Smiles
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)C(=O)[C@@]3(C)[C@@H](O)[C@H]12
Inchi
InChI=1S/C15H20O5/c1-6-4-10-11(7(2)14(19)20-10)13(18)15(3)8(6)5-9(16)12(15)17/h6,8-11,13,16,18H,2,4-5H2,1,3H3/t6-,8+,9+,10-,11-,13+,15+/m1/s1
Inchi Key
WKZSMTLNPUJUTH-FKQHNVJZSA-N
3D Structure
Download
Calculated Properties
clogP
0.44
TPSA
83.83
HBD
2
HBA
5
Rotatable Bonds
0
Aromatic Rings
0
Heavy Atoms
20
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
5
Experiments
EID
Source
Semisynthetic?
Confidence level
References
10034
Gaillardia tontalensis
No
Unknown
Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity