General Characteristics
2D structure
NatID 1359
Common Name NatID_1359
Molecular Formula C30H54
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 414.423 g/mol
Other names 545-22-2

 

Representations
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C
Inchi InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1
Inchi Key OORMXZNMRWBSTK-LGFJJATJSA-N
3D Structure

 

Calculated Properties
clogP 9.52
TPSA 0.00
HBD 0
HBA 0
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 0

 

Experiments
EID Source Semisynthetic? Confidence level References
9739 Ibicella lutea No Very High Simirgiotis, M. J., Jiménez, C., Rodríguez, J., Giordano, O. S., & Tonn, C. E. (2003). New Dammarane Triterpenes from the Aerial Parts of Ibicella lutea Grown in Argentina. Journal of Natural Products, 66(12), 1586–1592. https://doi.org/10.1021/np030273i

 

Bioassay ID NPASS ID Target Activity type Activity