Episesaminol
PubChem CID: 14150057
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Episesaminol, 6-((3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-1,3-benzodioxol-5-ol, 6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol, DTXSID801341855 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Description | Episesaminol is a member of the class of compounds known as furanoid lignans. Furanoid lignans are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Episesaminol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Episesaminol can be found in sesame, which makes episesaminol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 2.3 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQRXQIPRDKVZPW-ICCDWZQGSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Episesaminol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.7947022888888897 |
| Inchi | InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20-/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Furanoid lignans |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients