Lariciresinol-sesquilignan
PubChem CID: 85347721
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| Compound Synonyms | Lariciresinol-sesquilignan, 1-(4-hydroxy-3-methoxyphenyl)-2-(4-(4-((4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolan-2-yl)-2-methoxyphenoxy)propane-1,3-diol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]propane-1,3-diol, DTXSID001341849 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Description | Lariciresinol-sesquilignan is a member of the class of compounds known as 7,9'-epoxylignans. 7,9'-epoxylignans are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. Lariciresinol-sesquilignan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lariciresinol-sesquilignan can be found in sesame, which makes lariciresinol-sesquilignan a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]propane-1,3-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWGNJVCCJCKLGJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Lariciresinol-sesquilignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.451069600000002 |
| Inchi | InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3 |
| Smiles | COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients