Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 22:33:53 UTC |
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Updated at | 2022-09-05 22:33:53 UTC |
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NP-MRD ID | NP0221080 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)-3,4-dihydro-2h-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | 2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)-3,4-dihydro-2h-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Davallia mariesii. 2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OCC1OC(OC2CC3=C(O)C=C(O)C(C4CCC(=O)N4)=C3OC2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C25H29NO12/c27-8-17-20(33)21(34)22(35)25(37-17)36-16-6-10-13(29)7-15(31)19(11-2-4-18(32)26-11)24(10)38-23(16)9-1-3-12(28)14(30)5-9/h1,3,5,7,11,16-17,20-23,25,27-31,33-35H,2,4,6,8H2,(H,26,32) |
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Synonyms | Not Available |
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Chemical Formula | C25H29NO12 |
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Average Mass | 535.5020 Da |
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Monoisotopic Mass | 535.16898 Da |
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IUPAC Name | 5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]pyrrolidin-2-one |
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Traditional Name | 5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]pyrrolidin-2-one |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC2CC3=C(O)C=C(O)C(C4CCC(=O)N4)=C3OC2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C25H29NO12/c27-8-17-20(33)21(34)22(35)25(37-17)36-16-6-10-13(29)7-15(31)19(11-2-4-18(32)26-11)24(10)38-23(16)9-1-3-12(28)14(30)5-9/h1,3,5,7,11,16-17,20-23,25,27-31,33-35H,2,4,6,8H2,(H,26,32) |
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InChI Key | CJKRQCZVORIZCO-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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
- Catechin
- 3'-hydroxyflavonoid
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Flavan
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monosaccharide
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Cyclic carboximidic acid
- Pyrroline
- Lactim
- Secondary alcohol
- Acetal
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Polyol
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- 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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