General Characteristics
2D structure
NatID 276
Common Name Tucumanoic Acid
Molecular Formula C20H34O5
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 354.241 g/mol
Other names

 

Representations
Smiles CC(=CC(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)O
Inchi InChI=1S/C20H34O5/c1-12(10-16(22)23)6-8-18(3)13(2)7-9-19(4)15(18)11-14(21)17(24)20(19,5)25/h10,13-15,17,21,24-25H,6-9,11H2,1-5H3,(H,22,23)/t13-,14-,15-,17-,18+,19-,20+/m1/s1
Inchi Key CEDNNIXKNUOVGD-XSINAMBDSA-N
3D Structure

 

Calculated Properties
clogP 2.73
TPSA 97.99
HBD 4
HBA 4
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9924 Baccharis tucumanensis No High Rossomando, P. C., Giordano, O. S., Espiñeira, J., & Joseph-Nathan, P. (1985). A diterpene acid from baccharis tucumanensis. Phytochemistry, 24(4), 787–790. https://doi.org/10.1016/s0031-9422(00)84895-5

 

Bioassay ID NPASS ID Target Activity type Activity