Foeniculoside IV
PubChem CID: 131752778
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| Compound Synonyms | Foeniculoside IV |
|---|---|
| Topological Polar Surface Area | 398.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 84.0 |
| Description | Constituent of the fruit of Foeniculum vulgare (fennel). Foeniculoside IV is found in fennel and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-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 | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Molecular Formula | C60H62O24 |
| Inchi Key | OERCOQRGXRNZRU-DAFODLJHSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | Foeniculoside IV |
| Compound Name | Foeniculoside IV |
| Kingdom | Organic compounds |
| Exact Mass | 1166.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1166.36 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1167.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+ |
| Smiles | C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)OC8C(C(C(C(O8)CO)O)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)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