General Characteristics
2D structure
NatID 1367
Common Name NatID_1367
Molecular Formula C36H58O8
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 618.413 g/mol
Other names 651025-49-9

 

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)O)O4)[C@@H]12)C(C)(C)[C@H](OC(C)=O)C[C@H]3OC(C)=O
Inchi InChI=1S/C36H58O8/c1-20(37)41-24-18-26-33(8,34(9)15-12-23(30(24)34)35(10)17-14-27(44-35)32(6,7)40)16-13-25-31(4,5)28(42-21(2)38)19-29(36(25,26)11)43-22(3)39/h23-30,40H,12-19H2,1-11H3/t23-,24+,25-,26-,27+,28+,29+,30-,33+,34+,35-,36-/m0/s1
Inchi Key JELZYHLFEQZWEE-RZQGPSGGSA-N
3D Structure

 

Calculated Properties
clogP 6.40
TPSA 108.36
HBD 1
HBA 8
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 44
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9747 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