General Characteristics
| NatID | 1344 |
| Common Name | NatID_1344 |
| Molecular Formula | C16H20O6 |
| Chemical Class | Fatty Acyls > Fatty alcohol esters |
| Molecular Weight | 308.126 g/mol |
| Other names |
Representations
| Smiles | C/C=C(/C)C(=O)Oc1ccc([C@@H](O)[C@H](O)COC(C)=O)cc1 |
| Inchi | InChI=1S/C16H20O6/c1-4-10(2)16(20)22-13-7-5-12(6-8-13)15(19)14(18)9-21-11(3)17/h4-8,14-15,18-19H,9H2,1-3H3/b10-4-/t14-,15-/m1/s1 |
| Inchi Key | AGTNKKOHHWZCIR-JNCZFZAYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9693 | Visnaga daucoides | No | Unknown | Bravetti, M. M. del M., Vico, R. V., Carpinella, M. C., Ferrayoli, C. C., & Palacios, S. M. (2017). Phytotoxic phenylpropanoids isolated from Ophryosporus charua (Griseb.) Hieron. Phytochemistry, 138, 145–151. https://doi.org/10.1016/j.phytochem.2017.02.025 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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