3,4-Divanillyltetrahydrofuran
PubChem CID: 182210
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,4-divanillyltetrahydrofuran, 34730-78-4, 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol, SCUTELLAREIN TETRAMETHYLETHER(RG), 3,4-Divanilyletrahydrofuran, 3,4-divanillyl tetrahydrofuran, CHEMBL405043, Creosol, alpha,alpha'-(tetrahydro-3,4-furandiyl)di-, SCHEMBL3470642, DTXSID20956217, ROGUIJKVZZROIQ-UHFFFAOYSA-N, (-) 3,4-divanillyl tetrahydrofuran, 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan, Q4634070, 4,4'-(Tetrahydrofuran-3,4-diyl)bis(methylene)bis(2-methoxyphenol) |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan, also known as 34-divanillyltetrahydrofuran or dv-tetrahydrofuran, is a member of the class of compounds known as 9,9'-epoxylignans. 9,9'-epoxylignans are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan can be found in sesame, which makes 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04278 |
| Iupac Name | 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 3.5 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROGUIJKVZZROIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.068 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.108 |
| Synonyms | 4,4'-[(Tetrahydro-3,4-furandiyl)bis(methylene)]bis[2-methoxyphenol], 9CI, a,a'-[Tetrahydro-3,4-furandiyl]bis[2-methoxy-p-cresol], 8CI, Anhydrosecoisolariciresinol, Divanillyltetrahydrofuran, Shonanin, DV-Tetrahydrofuran, 34-Divanillyltetrahydrofuran |
| Compound Name | 3,4-Divanillyltetrahydrofuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -4.1458234 |
| Inchi | InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 9,9'-epoxylignans |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all