General Characteristics
2D structure
NatID 1371
Common Name NatID_1371
Molecular Formula C32H49BrO4
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 576.281 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@H]1CC[C@]2(C)C3C[C@H](Br)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C
Inchi InChI=1S/C32H49BrO4/c1-19(34)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(33)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24H,9-18H2,1-8H3/t20-,21?,22-,23-,24-,28-,29+,30-,31-,32+/m0/s1
Inchi Key QSSSMVHVBXHKJR-HJGALHGGSA-N
3D Structure

 

Calculated Properties
clogP 7.85
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9784 Mulguraea aspera No High

 

Bioassay ID NPASS ID Target Activity type Activity