4-[[3-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 323896
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| Compound Synonyms | LAPPAOL C, 64855-00-1, 4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, 4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, NSC287068, DTXSID30314662, MSK182197, FS-8191 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Description | Lappaol c is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Lappaol c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaol c can be found in burdock, which makes lappaol c a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C30H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWOAMGHNXHLWMX-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 4-[[3-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.215 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 554.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.832170400000002 |
| Inchi | InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C=C4)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all