Secoisolariciresinol-sesquilignan
PubChem CID: 59728532
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| Compound Synonyms | Secoisolariciresinol-sesquilignan, 2-((4-(1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3-methoxyphenyl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)butane-1,4-diol, 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol, SCHEMBL12427090, DTXSID501341844 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Description | Secoisolariciresinol-sesquilignan is a member of the class of compounds known as dibenzylbutanediol lignans. Dibenzylbutanediol lignans are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Secoisolariciresinol-sesquilignan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Secoisolariciresinol-sesquilignan can be found in sesame, which makes secoisolariciresinol-sesquilignan a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPALWKWOFOYYIV-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Secoisolariciresinol-sesquilignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.341168800000002 |
| Inchi | InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3 |
| Smiles | COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O)OC)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients