(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate
PubChem CID: 131751038
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| Compound Synonyms | (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate, CHEBI:175491, [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | PCHXAHPLKORHMW-UHFFFAOYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Rotatable Bond Count | 8.0 |
| Synonyms | (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate |
| Heavy Atom Count | 31.0 |
| Compound Name | (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate |
| Description | (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate is a member of the class of compounds known as linear diarylheptanoids. Linear diarylheptanoids are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate can be found in herbs and spices, which makes (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate a potential biomarker for the consumption of this food product. |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.365059412903226 |
| Inchi | InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3 |
| Smiles | CC(=O)OC1CC(OC(C1)C2=CC(=C(C(=C2)OC)O)O)CCC3=CC(=C(C=C3)O)OC |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H28O8 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all