(+)-Ligballinol
PubChem CID: 9796282
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| Compound Synonyms | (+)-Ligballinol, SCHEMBL10578041, CHEBI:191658, 4,4'-(hexahydrofuro[3,4-c]furan-1,4-diyl)diphenol, 4-[4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol, 4-[3-(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]phenol |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | (+)-ligballinol is a member of the class of compounds known as furanoid lignans. Furanoid lignans are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-ligballinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-ligballinol can be found in pulses, which makes (+)-ligballinol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYMLHOROIXAYPH-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.648 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.621 |
| Synonyms | Ligballinol |
| Compound Name | (+)-Ligballinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.435531963636364 |
| Inchi | InChI=1S/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2 |
| Smiles | C1C2C(COC2C3=CC=C(C=C3)O)C(O1)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:fooddb_chem_all