General Characteristics
| NatID | 1352 |
| Common Name | NatID_1352 |
| Molecular Formula | C33H56O4 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 516.418 g/mol |
| Other names |
Representations
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(OC)c(O)c1 |
| Inchi | InChI=1S/C33H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-33(35)27-25-30-24-26-32(36-2)31(34)29-30/h24-27,29,34H,3-23,28H2,1-2H3/b27-25+ |
| Inchi Key | KLESNKFHLMNNAB-IMVLJIQESA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.17 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 25 |
| Aromatic Rings | 1 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9726 | Nassauvia axillaris | No | Very High | Kotowicz, C., Catalán, C. A. N., Griffin, C. L., & Herz, W. (2005). Triterpenes and other constituents of Nassauvia axillaris. Biochemical Systematics and Ecology, 33(7), 737–742. https://doi.org/10.1016/j.bse.2004.12.008 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||