Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 21:40:14 UTC |
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Updated at | 2022-09-05 21:40:14 UTC |
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NP-MRD ID | NP0220375 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,4r)-4-[(2r,3s)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol |
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Description | (2R,2'R,4alpha)-3,3',4,4'-Tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-4,6'-bi[2H-1-benzopyran]-3beta,3'beta,5,5',7,7'-hexol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (2r,3s,4r)-4-[(2r,3s)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol is found in Cistus incanus. Based on a literature review very few articles have been published on (2R,2'R,4alpha)-3,3',4,4'-Tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-4,6'-bi[2H-1-benzopyran]-3beta,3'beta,5,5',7,7'-hexol. |
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Structure | O[C@H]1CC2=C(O)C([C@H]3[C@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C30H26O14/c31-11-5-13(32)22-21(6-11)44-30(10-3-17(36)27(41)18(37)4-10)28(42)24(22)23-14(33)8-20-12(25(23)39)7-19(38)29(43-20)9-1-15(34)26(40)16(35)2-9/h1-6,8,19,24,28-42H,7H2/t19-,24-,28-,29+,30+/m0/s1 |
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Synonyms | Value | Source |
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(2R,2'r,4a)-3,3',4,4'-Tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-4,6'-bi[2H-1-benzopyran]-3b,3'b,5,5',7,7'-hexol | Generator | (2R,2'r,4Α)-3,3',4,4'-tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-4,6'-bi[2H-1-benzopyran]-3β,3'β,5,5',7,7'-hexol | Generator |
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Chemical Formula | C30H26O14 |
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Average Mass | 610.5240 Da |
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Monoisotopic Mass | 610.13226 Da |
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IUPAC Name | (2R,3S,4R)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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Traditional Name | (2R,3S,4R)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1CC2=C(O)C([C@H]3[C@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C30H26O14/c31-11-5-13(32)22-21(6-11)44-30(10-3-17(36)27(41)18(37)4-10)28(42)24(22)23-14(33)8-20-12(25(23)39)7-19(38)29(43-20)9-1-15(34)26(40)16(35)2-9/h1-6,8,19,24,28-42H,7H2/t19-,24-,28-,29+,30+/m0/s1 |
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InChI Key | ZBDVURIHQLTXMS-XMDSCABYSA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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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 | Biflavonoids and polyflavonoids |
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Direct Parent | Biflavonoids and polyflavonoids |
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Alternative Parents | |
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Substituents | - B-type proanthocyanidin
- Bi- and polyflavonoid skeleton
- Proanthocyanidin
- Epigallocatechin
- Catechin
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Flavan
- Chromane
- Benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Ether
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen 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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