Flavone base + 3O, 1MeO, O-HexA-FeruloylHexA
PubChem CID: 131752760
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| Compound Synonyms | Flavone base + 3O, 1MeO, O-HexA-FeruloylHexA, Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide], 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 59.0 |
| Description | Constituent of the aerial parts of Medicago sativa (alfalfa). Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] is found in alfalfa and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C38H36O21 |
| Inchi Key | CQSOKHCNRZFEOH-XBXARRHUSA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | 4',5,7-Trihydroxy-3'-methoxyflavone 7-O-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucuronopyranosyl-(1->2)-b-D-glucuronopyranoside], 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid, Chrysoeriol 7-(2'''-feruloylglucuronosyl)-(1->2)-glucuronide, Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide], Chrysoeriol 7-O-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucuronopyranosyl-(1->2)-b-D-glucuronopyranoside], (3beta)-D:C-friedo-b':a'-neogammacer-9(11)-en-3-ol, 3-Hydroxydiploptene, a-Fernenol, Fernenol, 3-Hydroxydiploptene, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-isomer, Iaoarborinol, 3-Hydroxydiploptene, (3alpha,8beta,13beta,14alpha,17beta,18alpha,21beta)-isomer, Isoarborinol, Arborinol, Α-fernenol |
| Compound Name | Flavone base + 3O, 1MeO, O-HexA-FeruloylHexA |
| Kingdom | Organic compounds |
| Exact Mass | 828.175 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 828.175 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 828.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)C(=O)O)O)O)C(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glucuronides |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all