General Characteristics
2D structure
NatID 1362
Common Name NatID_1362
Molecular Formula C32H54O5
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 518.397 g/mol
Other names 651025-51-3

 

Representations
Smiles CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]23C)C1(C)C
Inchi InChI=1S/C32H54O5/c1-19(33)36-24-12-14-29(6)22(27(24,2)3)11-16-30(7)23(29)18-21(34)26-20(10-15-31(26,30)8)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24-,25-,26-,29-,30+,31+,32-/m0/s1
Inchi Key NHBJTOHJGLCSIU-CPBCUCJJSA-N
3D Structure

 

Calculated Properties
clogP 6.28
TPSA 75.99
HBD 2
HBA 5
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9742 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