General Characteristics
| 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 |
|---|---|---|---|---|
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