4-[(2R,3S)-2-ethyl-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]pentyl]-2-methoxyphenol
PubChem CID: 157009747
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | 7-hydroxysecoisolariciresinol is a member of the class of compounds known as dibenzylbutane lignans. Dibenzylbutane lignans are lignan compounds containing a 2,3-dibenzylbutane moiety. 7-hydroxysecoisolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxysecoisolariciresinol can be found in sesame, which makes 7-hydroxysecoisolariciresinol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3S)-2-ethyl-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]pentyl]-2-methoxyphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBZFADZHJBEXSO-QQROTITISA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 4-[(2R,3S)-2-ethyl-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]pentyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.889146288888889 |
| Inchi | InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1 |
| Smiles | CC[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](CC)C(C2=CC(=C(C=C2)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