General Characteristics
| NatID | 1441 |
| Common Name | NatID_1441 |
| Molecular Formula | C23H30O7 |
| Chemical Class | |
| Molecular Weight | 418.199 g/mol |
| Other names | 122211-57-8 |
Representations
| Smiles | C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 |
| Inchi | InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3/t14-,21-/m1/s1 |
| Inchi Key | KKEKLEUWEJUCRA-SPLOXXLWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.96 |
| TPSA | 75.61 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 2 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10076 | Myristica fragrans | No | Low | Zacchino, S. A., & Badano, H. (1988). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro(3,4,5-trimethoxy-7-hydroxy-1’-allyl-2’, 6’-dimethoxy)-8.0.4’-neolignan, Isolated from Mace (Myristica fragrans). Journal of Natural Products, 51(6), 1261–1265. https://doi.org/10.1021/np50060a037 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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