General Characteristics
2D structure
NatID 1361
Common Name NatID_1361
Molecular Formula C34H56O6
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 560.408 g/mol
Other names 651025-52-4

 

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)O)O4)CC[C@]23C)C1(C)C
Inchi InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26-,27-,28-,31-,32+,33+,34-/m0/s1
Inchi Key MRCMHQPBXBYCBW-ZCGSHCRLSA-N
3D Structure

 

Calculated Properties
clogP 6.85
TPSA 82.06
HBD 1
HBA 6
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 40
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9741 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