Foeniculoside III
PubChem CID: 131753167
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| Compound Synonyms | Foeniculoside III |
|---|---|
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Description | Constituent of the fruit of Foeniculum vulgare (fennel). Foeniculoside III is found in fennel and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Molecular Formula | C54H52O19 |
| Inchi Key | VAKPECSFQPSYGO-DAFODLJHSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | Foeniculoside III |
| Compound Name | Foeniculoside III |
| Kingdom | Organic compounds |
| Exact Mass | 1004.31 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1004.31 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1005.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/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)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)OC1C(C(C(C(O1)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