NaturAr
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General Characteristics
NatID
20
Common Name
Annuolide_A
Molecular Formula
C15H18O3
Chemical Class
Prenol lipids > Terpene lactones
Molecular Weight
246.126 g/mol
Other names
Representations
Smiles
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC=C(CO)[C@@H]12
Inchi
InChI=1S/C15H18O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,11-14,16H,1-3,5-7H2/t11-,12+,13+,14+/m1/s1
Inchi Key
XIKLPPAERLRBPO-RFGFWPKPSA-N
3D Structure
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Calculated Properties
clogP
1.99
TPSA
46.53
HBD
1
HBA
3
Rotatable Bonds
1
Aromatic Rings
0
Heavy Atoms
18
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
3
Experiments
Source
Semisynthetic?
Confidence level
References
Aldama tucumanensis
No
High
Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6