General Characteristics
| NatID | 165 |
| Common Name | Centaureidin |
| Molecular Formula | C18H16O8 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 360.085 g/mol |
| Other names |
Representations
| Smiles | COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O |
| Inchi | InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 |
| Inchi Key | BZXULYMZYPRZOG-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.60 |
| TPSA | 118.59 |
| HBD | 3 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10015 | Acanthostyles buniifolius | No | High | Muschietti, L., Gorzalczany, S., Ferraro, G., Acevedo, C., & Martino, V. (2001). Phenolic Compounds with Anti-Inflammatory Activity fromEupatorium buniifolium. Planta Medica, 67(08), 743–744. https://doi.org/10.1055/s-2001-18355 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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