cis-Miyabenol C
PubChem CID: 5388319
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| Compound Synonyms | cis-Miyabenol C, Miyabenol C, NSC634720, 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]benzene-1,3-diol, 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}benzene-1,3-diol, 168037-22-7, 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)benzene-1,3-diol, (+)-cis-Miyabenol C, CHEBI:190321, NSC-634720, [3,4'-Bibenzofuran]-6,6'-diol, 3'-(3,5-dihydroxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-, 5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzouran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]benzene-1,3-diol, 5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Description | Constituent of the fruit of Foeniculum vulgare (fennel). cis-Miyabenol C is found in fennel and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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]benzene-1,3-diol |
| Nih Violation | True |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | 7.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Molecular Formula | C42H32O9 |
| Inchi Key | RKFYYCKIHVEWHX-DAFODLJHSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | (+)-cis-Miyabenol C, cis-Miyabenol C, trans-Miyabenol |
| Compound Name | cis-Miyabenol C |
| Kingdom | Organic compounds |
| Exact Mass | 680.205 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 680.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/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)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