General Characteristics
2D structure
NatID 1365
Common Name NatID_1365
Molecular Formula C36H58O7
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 602.418 g/mol
Other names 651025-53-5

 

Representations
Smiles CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2[C@@H]([C@]4(C)CC[C@@H](C(C)(C)OC(C)=O)O4)CC[C@]23C)C1(C)C
Inchi InChI=1S/C36H58O7/c1-21(37)40-25-20-27-33(8)16-14-28(41-22(2)38)31(4,5)26(33)13-18-34(27,9)35(10)17-12-24(30(25)35)36(11)19-15-29(43-36)32(6,7)42-23(3)39/h24-30H,12-20H2,1-11H3/t24-,25+,26-,27+,28-,29-,30-,33-,34+,35+,36-/m0/s1
Inchi Key JJKXJKWBBZVYDH-MXUALRLVSA-N
3D Structure

 

Calculated Properties
clogP 7.42
TPSA 88.13
HBD 0
HBA 7
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 43
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9745 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