General Characteristics
| NatID | 1514 |
| Common Name | NatID_1514 |
| Molecular Formula | C23H26O7 |
| Chemical Class | Benzene and substituted derivatives > Methoxybenzenes |
| Molecular Weight | 414.168 g/mol |
| Other names | 133444-48-1 |
Representations
| Smiles | C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1 |
| Inchi | InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3/t14-,22-/m0/s1 |
| Inchi Key | TXMPVOYUEWSAFV-FPTDNZKUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.23 |
| TPSA | 72.45 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 2 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10191 | Myristica fragrans | No | Low | Zacchino, S. A., & Badano, H. (1991). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro-(3,4-methylenedioxy-7-hydroxy-1’-allyl-3’,5’-dimethoxy)-8.0.4’-neolignan and Its Acetate, Isolated from Nutmeg (Myristica fragrans). Journal of Natural Products, 54(1), 155–160. https://doi.org/10.1021/np50073a013 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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