General Characteristics
2D structure
NatID 601
Common Name 1,3-diacetyl-24-epi-polacandrin
Molecular Formula C34H56O7
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 576.403 g/mol
Other names 651025-46-6

 

Representations
Smiles CC(=O)O[C@@H]1C[C@@H](OC(C)=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/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,28-,31+,32+,33-,34-/m0/s1
Inchi Key WSLDSLPNFRQNCB-AYJXGDQBSA-N
3D Structure

 

Calculated Properties
clogP 5.82
TPSA 102.29
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9737 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