General Characteristics
2D structure
NatID 600
Common Name 3-acetyl-24-epi-polacandrin
Molecular Formula C32H54O6
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 534.392 g/mol
Other names 651025-45-5

 

Representations
Smiles CC(=O)O[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](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/C32H54O6/c1-18(33)37-25-17-23(35)32(9)21(27(25,2)3)11-14-29(6)22(32)16-20(34)26-19(10-13-30(26,29)7)31(8)15-12-24(38-31)28(4,5)36/h19-26,34-36H,10-17H2,1-9H3/t19-,20+,21-,22-,23+,24+,25+,26-,29+,30+,31-,32-/m0/s1
Inchi Key RBYRZIJOZWZKMC-VZVZPYEJSA-N
3D Structure

 

Calculated Properties
clogP 5.25
TPSA 96.22
HBD 3
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9738 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