General Characteristics
2D structure
NatID 1368
Common Name NatID_1368
Molecular Formula C29H42O6
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 486.298 g/mol
Other names 651025-48-8

 

Representations
Smiles CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC(=O)[C@@H]2[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]23C)C1(C)C
Inchi InChI=1S/C29H42O6/c1-16(30)34-22-15-21(32)29(7)19(25(22,2)3)9-12-26(4)20(29)14-18(31)24-17(8-11-27(24,26)5)28(6)13-10-23(33)35-28/h17,19-20,22,24H,8-15H2,1-7H3/t17-,19-,20-,22+,24-,26+,27+,28-,29-/m0/s1
Inchi Key GQTLJUKOKYTNEF-MVODYLOTSA-N
3D Structure

 

Calculated Properties
clogP 5.06
TPSA 86.74
HBD 0
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9748 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