Isohydroxymatairesinol
PubChem CID: 11773212
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| Compound Synonyms | Isohydroxymatairesinol, (3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)-4-(hydroxymethyl)oxolan-2-one, (3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one, CHEMBL513566, SCHEMBL18953096, DTXSID401341841, 293744-18-0 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | Isohydroxymatairesinol is a member of the class of compounds known as lignan lactones. Lignan lactones are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Isohydroxymatairesinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isohydroxymatairesinol can be found in sesame, which makes isohydroxymatairesinol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTXZSJTULWTSJG-BIENJYKASA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 6.0 |
| Synonyms | (+)-Isohydroxymatairesinol |
| Compound Name | Isohydroxymatairesinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.44860068888889 |
| Inchi | InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2[C@@H]([C@H](OC2=O)C3=CC(=C(C=C3)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