3-[[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 102232211
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| Compound Synonyms | Isolappaol A, 131400-96-9, GFA40096, FS-8322 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Description | Isolappaol a is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Isolappaol a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isolappaol a can be found in burdock, which makes isolappaol a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C30H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMWGUENGTNUIRA-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 3-[[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.3524158615384625 |
| Inchi | InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3 |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4C(COC4=O)CC5=CC(=C(C=C5)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all