General Characteristics
| NatID | 387 |
| Common Name | Xanthoxylin |
| Molecular Formula | C10H12O4 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 196.074 g/mol |
| Other names |
Representations
| Smiles | COc1cc(O)c(C(C)=O)c(OC)c1 |
| Inchi | InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 |
| Inchi Key | FBUBVLUPUDBFME-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.61 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 1 |
| Heavy Atoms | 14 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9993 | Croton hieronymi | No | High | Catalán, C. A. N., de Heluani, C. S., Kotowicz, C., Gedris, T. E., & Herz, W. (2003). A linear sesterterpene, two squalene derivatives and two peptide derivatives from Croton hieronymi. Phytochemistry, 64(2), 625–629. https://doi.org/10.1016/s0031-9422(03)00202-4 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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