General Characteristics
| NatID | 1558 |
| Common Name | NatID_1558 |
| Molecular Formula | C19H16ClNO4 |
| Chemical Class | Indoles and derivatives > Benzoylindoles |
| Molecular Weight | 357.077 g/mol |
| Other names | 53-86-1 |
Representations
| Smiles | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
| Inchi | InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) |
| Inchi Key | CGIGDMFJXJATDK-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.93 |
| TPSA | 68.53 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10239 | Artemisia douglasiana | No | Low | Guardia, T., Guzman, J. A., Pestchanker, M. J., Guerreiro, E., & Giordano, O. S. (1994). Mucus Synthesis and Sulfhydryl Groups in Cytoprotection Mediated by Dehydroleucodine, a Sesquiterpene Lactone. Journal of Natural Products, 57(4), 507–509. https://doi.org/10.1021/np50106a010 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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