General Characteristics
2D structure
NatID 1116
Common Name NatID_1116
Molecular Formula C27H28N2O4
Chemical Class Carboxylic acids and derivatives > Amino acids, peptides, and analogues
Molecular Weight 444.205 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Inchi InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1
Inchi Key VZPAURMDJZOGHU-DQEYMECFSA-N
3D Structure

 

Calculated Properties
clogP 3.32
TPSA 84.50
HBD 2
HBA 4
Rotatable Bonds 10
Aromatic Rings 3
Heavy Atoms 33
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9290 Hyaloseris andrade-limae No Very High de Trimarco, J. T., de Riscala, E. C., Catalán, C. A. N., Griffin, C. L., & Herz, W. (2004). Sesquiterpene lactones and a neolignan from Hyaloseris andrade-limae. Biochemical Systematics and Ecology, 32(11), 1063–1067. https://doi.org/10.1016/j.bse.2004.02.013

 

Bioassay ID NPASS ID Target Activity type Activity