General Characteristics
| NatID | 1595 |
| Common Name | NatID_1595 |
| Molecular Formula | C22H28O6 |
| Chemical Class | |
| Molecular Weight | 388.189 g/mol |
| Other names | 68143-82-8 104069-77-4 |
Representations
| Smiles | C/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 |
| Inchi | InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m0/s1 |
| Inchi Key | LNEPYGTUEWFPKT-XSPAYHLVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.26 |
| TPSA | 66.38 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 2 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10282 | Virola surinamensis | No | Low | Zacchino, S. A., & Badano, H. (1985). Stereoselective Synthesis of 8.0.4’ Neolignans: (±)-Surinamensin and (±)-Virolin. Journal of Natural Products, 48(5), 830–832. https://doi.org/10.1021/np50041a024 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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