Ligstroside-aglycone
PubChem CID: 102252771
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| Compound Synonyms | Ligstroside-aglycone, Ligustroside Aglycone, 174511-64-9, LigustrosideAglycone, methyl (4S,5E,6R)-5-ethylidene-6-hydroxy-4-(2-(2-(4-hydroxyphenyl)ethoxy)-2-oxoethyl)-4H-pyran-3-carboxylate, methyl (4S,5E,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate, DTXSID401341889, (2R,3E,4S)-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester, [2R-(2?,3E,4?)]-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester, Ligstroside Aglycon, Ligustroside Aglycon, (2R,3E,4S)-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester, [2R-(2a,3E,4ss)]-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester, Ligstroside Aglycon |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Ligstroside-aglycone belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Ligstroside-aglycone is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Ligstroside-aglycone can be found in olive, which makes ligstroside-aglycone 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;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4S,5E,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJRZKUMVZLKDPM-HARHXEFRSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 8.0 |
| Synonyms | p-HPEA-Elenolic acid |
| Compound Name | Ligstroside-aglycone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.674512830769231 |
| Inchi | InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3+/t15-,19+/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC=C(C=C2)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients