General Characteristics
2D structure
NatID 1378
Common Name NatID_1378
Molecular Formula C22H34O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 346.251 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]3CC1)C2
Inchi InChI=1S/C22H34O3/c1-16(24)25-15-21-9-5-18-20(3)8-4-7-19(2,14-23)17(20)6-10-22(18,13-21)12-11-21/h11-12,17-18,23H,4-10,13-15H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1
Inchi Key UZCNEKYYWBFMSI-BTOHRNCKSA-N
3D Structure

 

Calculated Properties
clogP 4.49
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9849 Petunia patagonica No High Guerreiro, E., De Fernandez, J., & Giordano, O. S. (1984). Beyerene derivatives and other constituents from Petunia patagonica. Phytochemistry, 23(12), 2871–2873. https://doi.org/10.1016/0031-9422(84)83032-0

 

Bioassay ID NPASS ID Target Activity type Activity