2-[3-hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 131753166
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Description | Constituent of the fruit of Foeniculum vulgare (fennel). Foeniculoside I is found in fennel and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | 5.9 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Molecular Formula | C48H42O14 |
| Inchi Key | SZKVNSODIJRAET-DAFODLJHSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Foeniculoside I |
| Compound Name | 2-[3-hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Kingdom | Organic compounds |
| Exact Mass | 842.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 842.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 842.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-17-27(16-31(53)18-34)40-41-35(19-33(55)21-37(41)61-46(40)24-5-11-29(51)12-6-24)42-39-26(4-1-23-2-9-28(50)10-3-23)15-32(54)20-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+ |
| Smiles | C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)OC9C(C(C(C(O9)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all