General Characteristics
2D structure
NatID 1364
Common Name NatID_1364
Molecular Formula C30H52O5
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 492.381 g/mol
Other names 651025-47-7

 

Representations
Smiles CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)[C@@H](CC[C@]23C)C(C)(C)[C@H](O)C[C@H]4O)O1
Inchi InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23+,24-,27+,28+,29-,30-/m0/s1
Inchi Key ZDMWPLUKUXQVLI-XVFMUMENSA-N
3D Structure

 

Calculated Properties
clogP 4.68
TPSA 90.15
HBD 4
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9744 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