Fragransin C1
PubChem CID: 13870578
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Fragransin C1, 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol, 112572-57-3, Machilin H, (+)-Fragransin C1, SCHEMBL13506461, CHEBI:175814, 4,4'-Dihydroxy-3,3',5-trimethoxy-7,7'-epoxylignan |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Description | From Myristica fragrans (nutmeg). Fragransin C3a is found in nutmeg and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 3.7 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBIHHHDCLJQNHG-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (+)-Fragransin C3a, Fragransin C3a, Fragransin C2, Fragransin C3b, (+)-Fragransin C1, 4,4'-Dihydroxy-3,3',5-trimethoxy-7,7'-epoxylignan, Fragransin C1, Machilin H, ent-Fragransin C1 |
| Compound Name | Fragransin C1 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -4.49137348888889 |
| Inchi | InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3 |
| Smiles | CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7,7'-epoxylignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all