Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:23:01 UTC |
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Updated at | 2022-09-12 15:23:01 UTC |
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NP-MRD ID | NP0330230 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
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Description | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one is found in Erica cinerea. 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O13 |
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Average Mass | 494.4050 Da |
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Monoisotopic Mass | 494.10604 Da |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O |
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InChI Identifier | InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3 |
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InChI Key | HBKIRGQPEXVXGB-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- 8-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Catechol
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Phenol
- Monosaccharide
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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