General Characteristics
| NatID | 1353 |
| Common Name | NatID_1353 |
| Molecular Formula | C31H52O4 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 488.387 g/mol |
| Other names |
Representations
| Smiles | CCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(OC)c(O)c1 |
| Inchi | InChI=1S/C31H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(33)25-23-28-22-24-30(34-2)29(32)27-28/h22-25,27,32H,3-21,26H2,1-2H3/b25-23+ |
| Inchi Key | UXSPDMMWMWPNEM-WJTDDFOZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 9.39 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 23 |
| Aromatic Rings | 1 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9727 | 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 |
|---|---|---|---|---|
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