Isocarthamin
PubChem CID: 12305656
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| Compound Synonyms | Isocarthamin |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Description | Constituent of the flowers of Carthamus tinctorius (safflower). Carthamidin 5-glucoside is found in safflower, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H22O11 |
| Inchi Key | UBFTZAGDGOMJQE-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (S)-4',5,6,7-tetrahydroxyflavanone 5-glucoside, (S)-4',5,6,7-tetrahydroxyflavanone 5-O-b-D-glucopyranoside, (S)-Carthamidin 5-glucoside, Isocarthamin, Neocarthamin |
| Substituent Name | Flavonoid o-glycoside, Flavonoid-5-o-glycoside, Hydroxyflavonoid, Flavanone, 7-hydroxyflavonoid, 6-hydroxyflavonoid, 4'-hydroxyflavonoid, Flavan, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, 1,2-diphenol, Phenol, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Isocarthamin |
| Kingdom | Organic compounds |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2 |
| Smiles | C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all