NatID | 1443 |
Common Name | NatID_1443 |
Molecular Formula | C12H15BrO4 |
Chemical Class | Organooxygen compounds > Carbonyl compounds |
Molecular Weight | 302.015 g/mol |
Other names | 52190-29-1 |
Smiles | COc1cc(C(=O)C(C)Br)cc(OC)c1OC |
Inchi | InChI=1S/C12H15BrO4/c1-7(13)11(14)8-5-9(15-2)12(17-4)10(6-8)16-3/h5-7H,1-4H3 |
Inchi Key | UBCRYYSRRCGWIJ-UHFFFAOYSA-N |
3D Structure |
clogP | 2.68 |
TPSA | 44.76 |
HBD | 0 |
HBA | 4 |
Rotatable Bonds | 5 |
Aromatic Rings | 1 |
Heavy Atoms | 17 |
Aromatic Carbocycles | 1 |
Aromatic Heterocycles | 0 |
Number of NO | 4 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10078 | 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 |
10284 | 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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