General Characteristics
2D structure
NatID 1366
Common Name NatID_1366
Molecular Formula C38H60O9
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 660.424 g/mol
Other names 651025-50-2

 

Representations
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)OC(C)=O)O4)[C@@H]12)C(C)(C)[C@H](OC(C)=O)C[C@H]3OC(C)=O
Inchi InChI=1S/C38H60O9/c1-21(39)43-26-19-28-35(9,17-14-27-33(5,6)30(44-22(2)40)20-31(38(27,28)12)45-23(3)41)36(10)16-13-25(32(26)36)37(11)18-15-29(47-37)34(7,8)46-24(4)42/h25-32H,13-20H2,1-12H3/t25-,26+,27-,28-,29+,30+,31+,32-,35+,36+,37-,38-/m0/s1
Inchi Key CSLSINMBGVKCNB-UXSFOGSZSA-N
3D Structure

 

Calculated Properties
clogP 6.97
TPSA 114.43
HBD 0
HBA 9
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 47
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9746 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