6''-p-Coumaroylprunin
PubChem CID: 6290103
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| Compound Synonyms | 6''-p-Coumaroylprunin, [3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, 94392-49-1, FLAVONE DERIV, NSC339192, CHEBI:176241, NSC-339192, (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from Anacardium occidentale (cashew). Prunin 6''-p-coumarate is found in cashew nut and nuts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C30H28O12 |
| Inchi Key | PLORCKNHUZJPKH-XCVCLJGOSA-N |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 6''-p-Coumaroylprunin, Prunin 6''-p-coumarate, Prunin 6''-P-coumarate, (3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, Prunin 6''-p-coumaric acid |
| Compound Name | 6''-p-Coumaroylprunin |
| Kingdom | Organic compounds |
| Exact Mass | 580.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 580.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+ |
| Smiles | C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:fooddb_chem_all